Mrv1652303262014172D
54 56 0 0 1 0 999 V2000
5.7697 -6.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5902 -6.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0752 -6.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8956 -6.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3805 -7.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2011 -7.4009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0450 -8.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4697 -6.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.6412 -7.0408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.0217 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6092 -4.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3949 -7.3764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.3086 -8.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8022 -5.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7160 -5.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0892 -7.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5017 -8.3684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.0217 -4.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8467 -5.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9217 -8.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8467 -4.1918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1661 -9.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2592 -4.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3456 -9.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1094 -6.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6092 -3.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7502 -9.5559 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.9432 -9.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5572 -9.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5787 -10.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0100 -9.9621 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.6745 -10.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7638 -10.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2564 -9.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8540 -10.8020 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.0335 -10.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9403 -11.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7678 -9.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6860 -8.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5064 -7.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9914 -8.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8119 -8.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2968 -9.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1173 -9.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6022 -9.8120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4227 -9.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9076 -10.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7281 -10.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5486 -10.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6419 -9.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8143 -11.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5720 -11.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7583 -8.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1474 -7.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 5 2 0 0 0 0
9 8 1 1 0 0 0
10 8 1 0 0 0 0
15 8 1 0 0 0 0
12 9 1 0 0 0 0
16 9 1 0 0 0 0
11 10 2 0 0 0 0
19 10 1 0 0 0 0
18 11 1 0 0 0 0
14 11 1 0 0 0 0
13 12 1 0 0 0 0
12 25 1 6 0 0 0
13 20 1 6 0 0 0
17 13 1 0 0 0 0
15 14 2 0 0 0 0
17 16 1 0 0 0 0
17 22 1 1 0 0 0
26 18 1 0 0 0 0
21 18 2 0 0 0 0
23 19 2 0 0 0 0
27 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
31 24 1 0 0 0 0
28 27 1 0 0 0 0
29 27 2 0 0 0 0
30 27 1 0 0 0 0
32 31 1 0 0 0 0
33 31 2 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 35 1 0 0 0 0
37 35 2 0 0 0 0
38 35 1 0 0 0 0
49 36 1 0 0 0 0
40 39 1 0 0 0 0
6 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
54 42 2 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
53 46 2 0 0 0 0
48 47 1 0 0 0 0
52 47 1 0 0 0 0
49 48 1 0 0 0 0
50 48 1 0 0 0 0
51 48 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029262
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC(=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/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1
> <INCHI_KEY>
RXUATCUKICAIOA-TVCSPYKZSA-N
> <FORMULA>
C26H44N7O17P3S
> <MOLECULAR_WEIGHT>
851.651
> <EXACT_MASS>
851.172723243
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
98
> <JCHEM_AVERAGE_POLARIZABILITY>
76.5000099167154
> <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)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.09
> <JCHEM_LOGP>
-4.29194593614796
> <ALOGPS_LOGS>
-2.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207347761846
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994
> <JCHEM_REFRACTIVITY>
186.03690000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.67e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029262
> <GENERIC_NAME>
Pentanoyl-CoA
$$$$