Mrv1652309032023592D
21 22 0 0 1 0 999 V2000
0.4950 0.1203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2822 0.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1478 0.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 -0.6875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9009 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4540 1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 0.0997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5741 -0.6875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7356 -1.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6915 0.0894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 -0.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 -1.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 0.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 -0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6437 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0112 -0.2200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 -1.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 -0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 0.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 6 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 13 1 1 0 0 0
8 14 1 6 0 0 0
10 15 1 0 0 0 0
13 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
7 8 1 0 0 0 0
12 15 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0000288
> <DATABASE_NAME>
bmdb
> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
> <INCHI_KEY>
DJJCXFVJDGTHFX-XVFCMESISA-N
> <FORMULA>
C9H13N2O9P
> <MOLECULAR_WEIGHT>
324.1813
> <EXACT_MASS>
324.035866536
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
26.295980635705423
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-1.76
> <JCHEM_LOGP>
-2.538808173
> <ALOGPS_LOGS>
-1.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.251166930280792
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255024716430984
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645431498421583
> <JCHEM_POLAR_SURFACE_AREA>
165.85999999999999
> <JCHEM_REFRACTIVITY>
63.4385
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.20e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
uridine monophosphate
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0000288
> <GENERIC_NAME>
Uridine 5'-monophosphate
> <SYNONYMS>
5'-UMP; UMP; Uridine 5'-monophosphate; Uridine 5'-monophosphic acid; Uridine 5'-phosphate; Uridine 5'-phosphorate; Uridine 5'-phosphoric acid; Uridine mono(dihydrogen phosphate); Uridine monophosphate; Uridine phosphate; Uridine-5'-monophosphate; Uridylic acid
$$$$