Mrv1572001051620022D
23 24 0 0 0 0 999 V2000
1.9196 2.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9196 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 1.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 2.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 2.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 0.6927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9196 -0.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 -0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 -0.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1005 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 -1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0236 -2.2903 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.8152 -1.9722 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.9210 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 -0.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 -0.7150 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 0.1094 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.7572 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -0.7135 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
6 8 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
10 11 1 0 0 0 0
11 15 1 0 0 0 0
2 7 2 0 0 0 0
12 13 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
20 21 1 0 0 0 0
15 17 1 0 0 0 0
14 16 1 0 0 0 0
M CHG 4 16 -1 17 -1 21 -1 23 -1
M END
> <DATABASE_ID>
MMDBc0047871
> <DATABASE_NAME>
MIME
> <SMILES>
NC1=NC(NC2OC(COP([O-])([O-])=O)C([O-])C2[O-])=C(N)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C9H14N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/q-2/p-2
> <INCHI_KEY>
MIOOSFCUZYDRQJ-UHFFFAOYSA-L
> <FORMULA>
C9H12N5O8P
> <MOLECULAR_WEIGHT>
349.198
> <EXACT_MASS>
349.044543684
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
28.362874934127152
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-5-[(phosphonatooxy)methyl]oxolane-3,4-bis(olate)
> <ALOGPS_LOGP>
-1.52
> <JCHEM_LOGP>
-4.229215585172958
> <ALOGPS_LOGS>
-1.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.240036904553057
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.05277451592268
> <JCHEM_PKA_STRONGEST_BASIC>
1.7093613607160465
> <JCHEM_POLAR_SURFACE_AREA>
233.29999999999998
> <JCHEM_REFRACTIVITY>
100.91369999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-5-[(phosphonatooxy)methyl]oxolane-3,4-bis(olate)
> <JCHEM_VEBER_RULE>
0
$$$$