Mrv0541 02231219482D          

 23 23  0  0  0  0            999 V2000
   10.6826   -9.1385    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8260   -7.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3970   -5.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -6.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -8.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -9.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576   -9.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076   -9.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2549   -2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6839   -4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8260   -4.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2549   -4.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9694   -3.3635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8260   -2.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1116   -6.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1116   -5.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3970   -7.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8260   -5.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3970   -7.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5404   -4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5404   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2549   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9694   -4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00300

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=C(NCC(O)C(O)C(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)

> <INCHI_KEY>
RQRINYISXYAZKL-UHFFFAOYSA-N

> <FORMULA>
C9H17N4O9P

> <MOLECULAR_WEIGHT>
356.2264

> <EXACT_MASS>
356.073314674

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.255208429004316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({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>
-5.751996526974423

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.3539846455749975

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4914898899860298

> <JCHEM_PKA_STRONGEST_BASIC>
6.520324602692354

> <JCHEM_POLAR_SURFACE_AREA>
223.70000000000002

> <JCHEM_REFRACTIVITY>
82.3575

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00300

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

> <SYNONYMS>
5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine; 5-Amino-6-(5-phosphoribitylamino)uracil

$$$$