Mrv1652303192023122D          

 18 19  0  0  0  0            999 V2000
 9998.202210001.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053610000.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.769310000.0020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.482910000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.196610000.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7693 9999.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053610001.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7733 9998.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627210000.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6272 9998.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.3417 9999.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3417 9999.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9161 9999.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201710000.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4871 9999.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4871 9999.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2016 9998.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9161 9999.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  1  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 18 13  1  0  0  0  0
 12  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12  2  1  0  0  0  0
  1 14  2  0  0  0  0
 16  8  1  0  0  0  0
  9 13  2  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000877

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC(=O)C2=NC(=CNC2=N1)[C@@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1

> <INCHI_KEY>
BMQYVXCPAOLZOK-INEUFUBQSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.2147

> <EXACT_MASS>
253.081103865

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.367358971311564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-4,8-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.2496949546666665

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941039152022071

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.181543502791532

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4072930384841507

> <JCHEM_POLAR_SURFACE_AREA>
152.89

> <JCHEM_REFRACTIVITY>
59.35480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-8H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000877

> <GENERIC_NAME>
Umanopterin

> <SYNONYMS>
2-amino-6-(D-threo-trihydroxypropyl)-4(3H)-Pteridinone; 6-D-threo-Monapterin; D-(-)-Monapterin; D-6-(threo-1',2',3'-Trihydroxypropyl)pterin; D-Monapterin; Umanopterin

$$$$