Mrv1652309042000302D          

 23 23  0  0  0  0            999 V2000
 9998.5856 9999.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2996 9999.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0136 9999.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7282 9999.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0136 9998.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1597 9998.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4439 9999.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.728210000.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7296 9999.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.159710001.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1575 9999.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4439 9998.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8711 9999.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5847 9999.6132    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.172210000.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.3003 9999.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.997110000.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.158310000.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.443810000.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4438 9999.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1583 9999.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8728 9999.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872810000.4374    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  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 23  1  0  0  0  0
 22 23  1  0  0  0  0
  1 22  1  0  0  0  0
 21  6  1  0  0  0  0
 20  9  2  0  0  0  0
 18 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB004966

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
RQRINYISXYAZKL-RPDRRWSUSA-N

> <FORMULA>
C9H17N4O9P

> <MOLECULAR_WEIGHT>
356.2264

> <EXACT_MASS>
356.073314674

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.06072185432768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-4.512588078333334

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.513137596770021

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4921085022698914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.743613426263205

> <JCHEM_POLAR_SURFACE_AREA>
223.7

> <JCHEM_REFRACTIVITY>
82.35749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004966

> <GENERIC_NAME>
5-Amino-6-(5'-phosphoribitylamino)uracil

$$$$