Mrv0541 02231220522D          

 31 31  0  0  0  0            999 V2000
   16.0672   -9.9371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527  -11.1747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -12.4121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672   -9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -7.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -6.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672  -10.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422   -9.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8922   -9.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -11.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652  -11.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9402  -10.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -13.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4632  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540   -4.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0685   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -7.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   -7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   -6.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 26  2  0  0  0  0
 13 31  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  2  0  0  0  0
 20 31  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000695

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(=O)C(N)=C(NCC(=O)C(O)C(O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18)

> <INCHI_KEY>
ZJYBJXKSWQPKFW-UHFFFAOYSA-N

> <FORMULA>
C9H18N5O14P3

> <MOLECULAR_WEIGHT>
513.1856

> <EXACT_MASS>
513.006309845

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93567151573804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[({5-[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-6.249174775296611

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.511092606182675

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8923948693349621

> <JCHEM_PKA_STRONGEST_BASIC>
3.7247947764077143

> <JCHEM_POLAR_SURFACE_AREA>
322.87999999999994

> <JCHEM_REFRACTIVITY>
105.24069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({5-[(2,5-diamino-6-oxo-3H-pyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB06823

> <GENERIC_NAME>
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine

$$$$