Mrv1533005141521392D
75 81 0 0 0 0 999 V2000
4.8300 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6879 -1.8186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1168 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8313 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5458 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5458 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2602 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9747 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6892 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4036 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4036 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1181 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1181 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8326 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4201 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2451 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5470 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2615 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9760 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.3885 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6905 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4049 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.9924 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1194 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8339 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5483 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3020 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4735 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2582 -0.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.5131 -1.2058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.0032 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0428 -0.1662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.8541 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6745 -2.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4416 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6346 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7771 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.3646 -4.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9166 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6617 -5.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2137 -6.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8547 -5.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3027 -5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5576 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.6703 -4.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5841 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8174 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.5635 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.9734 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 -3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 -2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 -1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6860 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
33 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
32 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
44 50 1 0 0 0 0
45 51 1 0 0 0 0
51 52 2 0 0 0 0
43 52 1 0 0 0 0
28 53 1 0 0 0 0
25 54 1 0 0 0 0
6 55 2 0 0 0 0
2 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
63 69 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
56 74 1 0 0 0 0
59 74 1 0 0 0 0
60 71 1 0 0 0 0
M CHG 4 36 -1 38 -1 53 -1 54 -1
M END
> <DATABASE_ID>
FDB030376
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4
> <INCHI_KEY>
MUOUYOUSQGFFIP-UHFFFAOYSA-J
> <FORMULA>
C45H64N7O19P3S
> <MOLECULAR_WEIGHT>
1132.02
> <EXACT_MASS>
1131.321249356
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
139
> <JCHEM_AVERAGE_POLARIZABILITY>
109.25072762138214
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(4-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-oxopentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate
> <ALOGPS_LOGP>
2.51
> <JCHEM_LOGP>
-0.9289892855527822
> <ALOGPS_LOGS>
-3.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9035532614994
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820741093664151
> <JCHEM_PKA_STRONGEST_BASIC>
4.9458956213136105
> <JCHEM_POLAR_SURFACE_AREA>
409.0899999999999
> <JCHEM_REFRACTIVITY>
263.27650000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(4-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-oxopentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030376
> <GENERIC_NAME>
3,22-dioxochol-4-en-24-oyl-CoA
$$$$