Mrv1652304222019492D          

 18 19  0  0  0  0            999 V2000
 9996.990410000.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5617 9997.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8415 9999.2046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.5571 9998.7900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.841510000.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2706 9999.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5571 9997.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9842 9998.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9904 9999.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2760 9998.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2760 9997.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9904 9997.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4160 9999.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7016 9998.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7016 9997.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4160 9997.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1304 9997.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1304 9998.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1  9  2  0  0  0  0
 11  2  1  0  0  0  0
 18  3  1  0  0  0  0
 12 15  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00579

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@H](O)CO)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1

> <INCHI_KEY>
YQIFAMYNGGOTFB-XINAWCOVSA-N

> <FORMULA>
C9H13N5O4

> <MOLECULAR_WEIGHT>
255.2306

> <EXACT_MASS>
255.096753929

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.004282973536625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-3.3354137886666666

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.244737730644115

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.371218174035606

> <JCHEM_PKA_STRONGEST_BASIC>
0.2826065573151887

> <JCHEM_POLAR_SURFACE_AREA>
152.56000000000003

> <JCHEM_REFRACTIVITY>
69.657

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00579

> <GENERIC_NAME>
7,8-Dihydroneopterin

> <SYNONYMS>
2-amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine; 2-Amino-4-hydroxy-6-(D-erythro-1',2',3'-trihydroxypropyl)-7,8-dihydropteridine; 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(1H)-one; 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(3H)-one; 2-Amino-7,8-dihydro-6-(1,2,3-trihydroxypropyl)-4(1H)-pteridinone; 7,8-Dihydro-D-erythro-neopterin; 7,8-Dihydro-D-neopterin; 7,8-Dihydroneopterin; D-erythro-7,8-Dihydroneopterin; Dihydroneopterin; NPR

$$$$