Mrv1652310172219512D
46 51 0 0 1 0 999 V2000
-5.0511 -0.8732 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.2974 -1.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 -2.0293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4967 -2.4418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6683 -3.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4888 -3.3350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8243 -2.5813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6313 -2.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9013 -4.0494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5657 -4.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1788 -5.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8933 -4.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6779 -5.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2910 -4.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1194 -3.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3348 -3.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7217 -4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8494 -6.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7431 -2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -2.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 -2.2556 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 -3.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -1.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -2.4049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8838 -2.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3687 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -3.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0992 -3.2299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5683 -3.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -4.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 -4.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 -1.5019 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.8048 -0.5377 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.7156 -0.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3867 -1.6269 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 6 0 0 0
6 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
12 17 2 0 0 0 0
9 17 1 0 0 0 0
13 18 1 0 0 0 0
4 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 1 0 0 0
27 30 1 6 0 0 0
30 31 1 0 0 0 0
25 32 1 6 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
35 40 2 0 0 0 0
32 40 1 0 0 0 0
38 41 1 0 0 0 0
36 42 2 0 0 0 0
21 43 1 0 0 0 0
1 44 1 0 0 0 0
1 45 2 0 0 0 0
1 46 1 0 0 0 0
M CHG 3 43 -1 44 -1 46 -1
M END
> <DATABASE_ID>
MMDBc0057099
> <DATABASE_NAME>
MIME
> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N2C=NC3=C2N=CN=C3N)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)12(43-45(35,36)37)7(42-18)2-40-46(38,39)44-13-10(32)6(1-31)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/p-3/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
> <INCHI_KEY>
OVXKSNAROFCXFB-INFSMZHSSA-K
> <FORMULA>
C20H23N10O14P2
> <MOLECULAR_WEIGHT>
689.409
> <EXACT_MASS>
689.088690196
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
56.99610927564928
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphate
> <ALOGPS_LOGP>
-1.22
> <JCHEM_LOGP>
-6.47858400453044
> <ALOGPS_LOGS>
-2.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.8600307308562503
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8165633043266514
> <JCHEM_PKA_STRONGEST_BASIC>
3.9204558430328293
> <JCHEM_POLAR_SURFACE_AREA>
365.0799999999999
> <JCHEM_REFRACTIVITY>
142.41840000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.79e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphate
> <JCHEM_VEBER_RULE>
0
$$$$