Mrv1652304202017172D          

 18 18  0  0  0  0            999 V2000
 9999.4930 9999.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7787 9999.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0639 9999.5975    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3492 9999.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.477710000.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.652410000.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4930 9997.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6343 9999.5975    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.046110000.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9155 9999.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.220610000.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3521 9997.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9239 9999.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2095 9999.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2095 9998.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9239 9997.9473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.6383 9998.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6383 9999.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  1 14  1  0  0  0  0
 15  7  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00117

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=NC=C(COP(O)(=O)OP(O)(O)=O)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)

> <INCHI_KEY>
AGQJQCFEPUVXNK-UHFFFAOYSA-N

> <FORMULA>
C6H11N3O7P2

> <MOLECULAR_WEIGHT>
299.115

> <EXACT_MASS>
299.007222745

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.48431432022145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({hydroxy[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methoxy]phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-2.3882973783585157

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3174428510223133

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6101858140652507

> <JCHEM_PKA_STRONGEST_BASIC>
1.7078904884347232

> <JCHEM_POLAR_SURFACE_AREA>
161.53

> <JCHEM_REFRACTIVITY>
69.6993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy((4-imino-2-methyl-3H-pyrimidin-5-yl)methoxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00117

> <GENERIC_NAME>
4-amino-2-methyl-5-diphosphomethylpyrimidine

> <SYNONYMS>
(4-amino-2-methylpyrimidin-5-yl)methyl diphosphate; 2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate; 4-Amino-2-methyl-5-diphosphomethylpyrimidine

$$$$