 
  Mrv0541 02241222082D          
 
 23 24  0  0  1  0            999 V2000
   16.8516  -14.5977    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6752  -14.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0319  -14.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8516  -13.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8516  -15.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4144  -14.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3613  -15.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6106  -15.8972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0225  -14.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4380  -15.8972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1270  -16.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6911  -15.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9215  -16.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5574  -14.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2715  -14.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2715  -13.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9816  -14.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9816  -12.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5996  -12.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7032  -14.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7032  -13.3038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9778  -12.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4134  -14.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
 10 12  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000947

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=C(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1

> <INCHI_KEY>
LZEXYCAGPMYXLX-UMMCILCDSA-N

> <FORMULA>
C9H15N4O9P

> <MOLECULAR_WEIGHT>
354.2106

> <EXACT_MASS>
354.05766461

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.163372470774362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-4.959104477607781

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.25155329128879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.207608236636419

> <JCHEM_PKA_STRONGEST_BASIC>
3.2692859030997763

> <JCHEM_POLAR_SURFACE_AREA>
212.7

> <JCHEM_REFRACTIVITY>
79.87729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-[(5-amino-2,6-dioxo-1,3-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
