Mrv1652306172222012D
33 35 0 0 1 0 999 V2000
-1.8505 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -3.2299 0.0000 C 0 0 2 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
-0.3984 -3.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0865 -2.8174 0.0000 C 0 0 2 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
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -2.1500 0.0000 C 0 0 2 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
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -1.5229 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
1.3556 -1.5229 0.0000 N 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
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.9521 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4534 -0.6979 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.9267 -7.1462 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.8334 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.0540 -4.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 -3.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -2.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 -1.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
4 2 1 0 0 0 0
5 4 1 0 0 0 0
6 3 2 0 0 0 0
7 3 1 0 0 0 0
8 5 1 0 0 0 0
11 9 2 0 0 0 0
12 3 1 0 0 0 0
12 10 2 0 0 0 0
13 6 1 0 0 0 0
13 9 1 0 0 0 0
14 7 2 0 0 0 0
14 9 1 0 0 0 0
15 6 1 0 0 0 0
8 15 1 1 0 0 0
15 10 1 0 0 0 0
4 16 1 6 0 0 0
5 17 1 6 0 0 0
18 7 1 0 0 0 0
19 10 1 0 0 0 0
25 1 1 0 0 0 0
26 2 1 0 0 0 0
26 8 1 0 0 0 0
28 20 1 0 0 0 0
28 21 1 0 0 0 0
28 22 2 0 0 0 0
28 27 1 0 0 0 0
29 23 1 0 0 0 0
29 24 2 0 0 0 0
29 25 1 0 0 0 0
29 27 1 0 0 0 0
2 30 1 6 0 0 0
4 31 1 1 0 0 0
5 32 1 1 0 0 0
8 33 1 6 0 0 0
M CHG 3 18 -1 19 -1 20 -1
M END
> <DATABASE_ID>
MMDBc0055659
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)([O-])=O)O[C@@]([H])(N2C([O-])=NC3=C2NC(=N)N=C3[O-])[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H2,20,21,22)(H3,11,13,14,18)/p-3/t2-,4-,5-,8-/m1/s1
> <INCHI_KEY>
PQVZQFDCRLHZRP-UMMCILCDSA-K
> <FORMULA>
C10H12N5O12P2
> <MOLECULAR_WEIGHT>
456.178
> <EXACT_MASS>
455.997415582
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
35.385623407610744
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-5-({[(hydrogen phosphonooxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-2-imino-3,9-dihydro-2H-purine-6,8-bis(olate)
> <JCHEM_LOGP>
-2.174549762
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.2103866177354417
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771741664598856
> <JCHEM_PKA_STRONGEST_BASIC>
-3.668934830233817
> <JCHEM_POLAR_SURFACE_AREA>
277.99
> <JCHEM_REFRACTIVITY>
118.3811
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-5-({[hydrogen phosphonooxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-2-imino-3H-purine-6,8-bis(olate)
> <JCHEM_VEBER_RULE>
0
$$$$