Mrv1652307191923392D
57 59 0 0 0 0 999 V2000
31.4458 -20.3125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.1686 -19.9812 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.7430 -21.0039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.1643 -20.8571 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.6518 -22.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6155 -20.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5580 -22.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0746 -21.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7217 -19.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5564 -19.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4112 -20.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7807 -20.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9175 -21.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2267 -21.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2592 -20.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1768 -22.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5012 -20.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8274 -21.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6754 -20.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5182 -19.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2838 -21.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6105 -23.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6105 -24.8253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1153 -23.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4008 -24.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1153 -25.8114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.5134 -21.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.3561 -20.9431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8690 -21.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3830 -22.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6532 -21.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8667 -22.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3215 -21.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8298 -23.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0919 -24.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8298 -24.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3388 -21.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1153 -24.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0919 -21.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5857 -20.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6757 -20.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0019 -21.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4008 -23.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7602 -20.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1817 -20.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9347 -21.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0417 -20.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2886 -20.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7100 -19.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6203 -20.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6030 -20.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4631 -20.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8672 -20.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0244 -20.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1314 -19.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1989 -20.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7775 -20.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 56 1 0 0 0 0
1 57 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 15 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
4 18 2 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
8 33 1 0 0 0 0
13 40 1 0 0 0 0
16 39 1 0 0 0 0
19 44 2 0 0 0 0
20 51 2 0 0 0 0
21 56 2 0 0 0 0
22 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 35 2 0 0 0 0
23 36 1 0 0 0 0
24 34 2 0 0 0 0
24 43 1 0 0 0 0
25 38 1 0 0 0 0
25 43 2 0 0 0 0
26 38 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 51 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
34 36 1 0 0 0 0
36 38 2 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
37 41 1 0 0 0 0
37 42 1 0 0 0 0
39 44 1 0 0 0 0
45 46 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
48 50 1 0 0 0 0
49 52 1 0 0 0 0
50 53 1 0 0 0 0
52 55 1 0 0 0 0
53 56 1 0 0 0 0
54 57 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0001070
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=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=C(N)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)
> <INCHI_KEY>
KQMZYOXOBSXMII-UHFFFAOYSA-N
> <FORMULA>
C29H50N7O17P3S
> <MOLECULAR_WEIGHT>
893.73
> <EXACT_MASS>
893.219673435
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
107
> <JCHEM_AVERAGE_POLARIZABILITY>
83.59193792001628
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
0.45
> <JCHEM_LOGP>
-2.958239941147962
> <ALOGPS_LOGS>
-2.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.900120734776185
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
199.83990000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.47e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
octanoyl-coenzyme A
> <JCHEM_VEBER_RULE>
0
$$$$