Mrv1652308111919232D
53 55 0 0 1 0 999 V2000
25.1304 -3.1759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.4630 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8755 -3.9605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7955 -3.1759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.0505 -3.9605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.3603 -4.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3847 -7.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1275 -7.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6702 -7.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9558 -7.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2413 -7.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6986 -5.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9558 -6.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6986 -5.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2697 -5.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9841 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4130 -3.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2861 -2.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6986 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1111 -2.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9841 -3.9168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2696 -3.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1275 -3.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7775 -3.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4275 -3.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9525 -2.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9525 -4.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6025 -2.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6025 -4.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9525 -3.5043 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.6025 -3.5043 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.0109 -2.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5655 -4.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7405 -5.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3905 -5.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5655 -5.4530 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.5655 -6.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9150 -2.9210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.5282 -3.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2506 -2.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2426 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5282 -4.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.0711 -2.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.9570 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2427 -4.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9570 -4.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6715 -3.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8420 -7.2169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20.5565 -8.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5565 -7.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2710 -7.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9853 -7.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6999 -7.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
8 48 1 0 0 0 0
10 9 1 0 0 0 0
13 10 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
21 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
32 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
48 50 1 0 0 0 0
50 49 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0054376
> <DATABASE_NAME>
MIME
> <SMILES>
CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](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/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
> <INCHI_KEY>
CRFNGMNYKDXRTN-CITAKDKDSA-N
> <FORMULA>
C25H42N7O17P3S
> <MOLECULAR_WEIGHT>
837.624
> <EXACT_MASS>
837.157073179
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
95
> <JCHEM_AVERAGE_POLARIZABILITY>
75.14239332882603
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(butanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
> <ALOGPS_LOGP>
-0.22
> <JCHEM_LOGP>
-4.4739573918092725
> <ALOGPS_LOGS>
-2.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8867291245447841
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191835608277751
> <JCHEM_PKA_STRONGEST_BASIC>
6.456347200670775
> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007
> <JCHEM_REFRACTIVITY>
182.47930000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(butanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$