Mrv0541 02241201472D
60 62 0 0 1 0 999 V2000
23.0479 -8.5444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.0479 -9.8719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2771 -8.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2771 -7.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8053 -10.6142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.9774 -10.6142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0479 -7.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.5189 -7.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3770 -9.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7490 -9.8576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.5920 -7.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5777 -8.7015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5063 -11.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9639 -7.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0209 -9.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9639 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6784 -8.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2763 -11.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5920 -6.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7925 -11.6704 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.0789 -11.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7925 -12.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3929 -10.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9647 -9.2867 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.2367 -8.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9647 -10.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5650 -8.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5231 -9.2867 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.8093 -8.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5231 -10.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1234 -8.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9586 -9.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6866 -8.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3860 -9.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0998 -8.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8134 -9.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5271 -8.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2408 -9.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9688 -8.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6825 -9.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3819 -8.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0956 -9.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7959 -8.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1821 -8.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6825 -10.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9688 -8.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0998 -8.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2449 -8.8728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 -9.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -8.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2433 -9.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9577 -8.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6723 -9.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3868 -8.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1013 -9.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8159 -8.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5303 -9.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5303 -10.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -8.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3868 -8.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
3 1 1 0 0 0 0
8 1 1 0 0 0 0
5 2 1 0 0 0 0
9 2 1 0 0 0 0
4 3 2 0 0 0 0
12 3 1 0 0 0 0
11 4 1 0 0 0 0
7 4 1 0 0 0 0
6 5 1 0 0 0 0
5 18 1 6 0 0 0
6 13 1 6 0 0 0
10 6 1 0 0 0 0
8 7 2 0 0 0 0
10 9 1 0 0 0 0
10 15 1 1 0 0 0
19 11 1 0 0 0 0
14 11 2 0 0 0 0
16 12 2 0 0 0 0
20 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
24 17 1 0 0 0 0
21 20 1 0 0 0 0
22 20 2 0 0 0 0
23 20 1 0 0 0 0
25 24 1 0 0 0 0
26 24 2 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 28 1 0 0 0 0
30 28 2 0 0 0 0
31 28 1 0 0 0 0
42 29 1 0 0 0 0
33 32 1 0 0 0 0
48 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
47 35 2 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
46 39 2 0 0 0 0
41 40 1 0 0 0 0
45 40 1 0 0 0 0
42 41 1 0 0 0 0
43 41 1 0 0 0 0
44 41 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
56 55 1 0 0 0 0
57 56 1 0 0 0 0
48 57 1 0 0 0 0
58 57 2 0 0 0 0
59 50 1 0 0 0 0
60 54 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028315
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20?,21-,25-,26-,27?,31-/m1/s1
> <INCHI_KEY>
YGNKJFPEXQCWDB-DPSOZLMZSA-N
> <FORMULA>
C32H56N7O17P3S
> <MOLECULAR_WEIGHT>
935.81
> <EXACT_MASS>
935.266623627
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
88.69121790812252
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(4,8-dimethylnonanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
0.89
> <JCHEM_LOGP>
-3.0332248402996873
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.833404517617844
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
213.53810000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(4,8-dimethylnonanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028315
> <GENERIC_NAME>
4,8-Dimethylnonanoyl-CoA
$$$$