Mrv1652306222023452D
62 64 0 0 1 0 999 V2000
0.1459 15.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5383 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8883 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8567 8.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7133 12.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0280 6.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3874 5.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 14.4709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8604 14.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5711 8.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1409 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6931 5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8768 8.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3248 8.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7133 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4468 5.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6069 6.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4643 7.2914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5685 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7133 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5330 4.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.1142 5.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2743 6.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9394 5.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7999 6.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6973 8.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 14.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3312 9.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4353 10.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2701 10.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5547 10.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7297 9.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2527 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6027 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8567 9.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 11.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6574 7.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4963 9.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 10.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8832 9.9779 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-9.1422 9.9334 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 11.1709 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 14.4709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 14.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 13.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6143 9.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1725 8.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1533 7.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 13.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2882 7.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
13 1 1 1 0 0 0
14 2 1 0 0 0 0
14 13 1 0 0 0 0
15 9 1 1 0 0 0
16 5 1 0 0 0 0
19 15 1 0 0 0 0
19 18 1 0 0 0 0
21 17 2 0 0 0 0
22 17 1 0 0 0 0
23 20 1 0 0 0 0
24 18 1 0 0 0 0
25 13 1 0 0 0 0
26 3 1 0 0 0 0
26 4 1 0 0 0 0
26 10 1 0 0 0 0
26 20 1 0 0 0 0
27 21 1 0 0 0 0
28 7 1 4 0 0 0
28 16 2 0 0 0 0
29 6 1 4 0 0 0
29 23 2 0 0 0 0
30 11 2 0 0 0 0
30 21 1 0 0 0 0
31 11 1 0 0 0 0
31 22 2 0 0 0 0
32 12 2 0 0 0 0
32 17 1 0 0 0 0
33 12 1 0 0 0 0
33 22 1 0 0 0 0
24 33 1 1 0 0 0
14 34 1 6 0 0 0
35 16 1 0 0 0 0
18 36 1 6 0 0 0
37 20 1 0 0 0 0
38 23 1 0 0 0 0
39 25 2 0 0 0 0
47 9 1 0 0 0 0
48 10 1 0 0 0 0
49 15 1 0 0 0 0
49 24 1 0 0 0 0
19 50 1 1 0 0 0
52 40 1 0 0 0 0
52 41 1 0 0 0 0
52 42 2 0 0 0 0
52 50 1 0 0 0 0
53 43 1 0 0 0 0
53 44 2 0 0 0 0
53 47 1 0 0 0 0
53 51 1 0 0 0 0
54 45 1 0 0 0 0
54 46 2 0 0 0 0
54 48 1 0 0 0 0
54 51 1 0 0 0 0
55 8 1 0 0 0 0
55 25 1 0 0 0 0
13 56 1 6 0 0 0
14 57 1 1 0 0 0
15 58 1 6 0 0 0
18 59 1 1 0 0 0
19 60 1 1 0 0 0
61 20 1 0 0 0 0
24 62 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022575
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(O)[C@]([H])(C)C(=O)SCCN=C(O)CCN=C(O)C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20?,24+/m0/s1
> <INCHI_KEY>
PEKYNTFSOBAABV-SYASONGASA-N
> <FORMULA>
C26H44N7O18P3S
> <MOLECULAR_WEIGHT>
867.65
> <EXACT_MASS>
867.167637865
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
78.26752123120457
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <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-3-({2-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.38
> <JCHEM_LOGP>
-5.502293119814627
> <ALOGPS_LOGS>
-2.19
> <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>
383.8599999999999
> <JCHEM_REFRACTIVITY>
187.60290000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.63e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-({2-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022575
> <GENERIC_NAME>
2-Methyl-3-hydroxybutyryl-CoA
$$$$