Untitled Document-1
  Mrv1652304202019272D          

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M  END
> <DATABASE_ID>
M2MDB001686

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@@H](O)[C@H](O)[C@H](O)CN1C2=CC=CC=C2N=C2C(=O)NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N4O6/c20-6-10(22)12(23)9(21)5-19-8-4-2-1-3-7(8)16-11-13(19)17-15(25)18-14(11)24/h1-4,9-10,12,20-23H,5-6H2,(H,18,24,25)/t9-,10-,12-/m1/s1

> <INCHI_KEY>
ATANIONNQLTUND-CKYFFXLPSA-N

> <FORMULA>
C15H16N4O6

> <MOLECULAR_WEIGHT>
348.3107

> <EXACT_MASS>
348.106984264

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23818558641372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-1.9433830386666664

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.852833325035373

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.969939673882121

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788041843122

> <JCHEM_POLAR_SURFACE_AREA>
155.04999999999998

> <JCHEM_REFRACTIVITY>
86.18599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-benzo[g]pteridine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21279

> <GENERIC_NAME>
Reduced riboflavin

$$$$