Mrv0541 02231216562D
20 21 0 0 1 0 999 V2000
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3819 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7376 -1.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 -0.6605 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 0.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 -0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 -0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -3.1745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -5.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 -4.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 -4.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 1 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
5 13 1 1 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
13 19 1 0 0 0 0
19 20 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0057211
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
> <INCHI_KEY>
LXKGKXYIAAKOCT-SHYZEUOFSA-N
> <FORMULA>
C9H13N2O8P
> <MOLECULAR_WEIGHT>
308.1819
> <EXACT_MASS>
308.040951914
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
25.626367887769536
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.55
> <JCHEM_LOGP>
-1.6381701099999995
> <ALOGPS_LOGS>
-1.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.122364501357099
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0934221737510303
> <JCHEM_PKA_STRONGEST_BASIC>
-2.979075857529735
> <JCHEM_POLAR_SURFACE_AREA>
145.63
> <JCHEM_REFRACTIVITY>
61.92779999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3'-dUMP
> <JCHEM_VEBER_RULE>
0
$$$$