Mrv2104 05272301352D
38 41 0 0 0 0 999 V2000
2.7942 -8.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6192 -8.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 -8.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8492 -7.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 -7.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 -6.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 -6.1818 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 -6.9888 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.1518 -5.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 -6.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 -5.2257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 -4.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -4.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -1.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -3.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 -5.4806 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.7030 -4.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -8.3490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -9.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5562 -9.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3099 -9.3234 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4700 -10.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 -9.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 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
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
19 24 1 0 0 0 0
21 25 1 0 0 0 0
20 26 1 0 0 0 0
26 27 2 0 0 0 0
18 27 1 0 0 0 0
17 28 1 0 0 0 0
14 28 1 0 0 0 0
16 29 1 0 0 0 0
15 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 2 0 0 0 0
3 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
34 38 2 0 0 0 0
2 38 1 0 0 0 0
M CHG 3 8 -1 31 -1 36 -1
M END
> <DATABASE_ID>
NP0339686
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1=C(CCOP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)SC(=N1)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3
> <INCHI_KEY>
VGXBGQACJQRWLV-UHFFFAOYNA-K
> <FORMULA>
C17H19N6O12P2S
> <MOLECULAR_WEIGHT>
593.38
> <EXACT_MASS>
593.027335986
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
50.254783698630135
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-(2-{[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylate
> <JCHEM_LOGP>
-3.571963375557701
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.838091636756686
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8284907217596633
> <JCHEM_PKA_STRONGEST_BASIC>
4.935493941813266
> <JCHEM_POLAR_SURFACE_AREA>
280.28
> <JCHEM_REFRACTIVITY>
133.81279999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy(oxido)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazole-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$