Mrv1909 11182222482D          

 30 33  0  0  1  0            999 V2000
    3.0458   -0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -2.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -3.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -3.3014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -4.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7132   -4.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -5.3960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9432   -6.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -5.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -6.6446    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.5071   -7.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217   -6.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496   -7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765   -7.6372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4760   -7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039   -8.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044   -8.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5318   -9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587  -10.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -9.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308   -9.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -5.3960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1483   -6.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -4.6114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5937   -4.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 27 11  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29  9  1  0  0  0  0
 29 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB17139

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO[P@]2(=O)OCC[C@H](O2)C2=CC=NC=C2)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23H,4,8-9H2,(H2,18,20,24)/t11-,12+,14+,15-,16+,30-/m0/s1

> <INCHI_KEY>
HOAHIHGOMCBTFW-XCJSNOFESA-N

> <FORMULA>
C17H21N4O8P

> <MOLECULAR_WEIGHT>
440.349

> <EXACT_MASS>
440.10970065

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010471679604638965

> <JCHEM_AVERAGE_POLARIZABILITY>
39.787272446904396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-({[(2S,4S)-2-oxo-4-(pyridin-4-yl)-1,3,2lambda5-dioxaphosphinan-2-yl]oxy}methyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.7101593143333331

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.026855285876183

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.556481289642432

> <JCHEM_PKA_STRONGEST_BASIC>
5.027451548442869

> <JCHEM_POLAR_SURFACE_AREA>
166.03

> <JCHEM_REFRACTIVITY>
99.4046

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodophenylalanine i-131

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17139

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MB07133

> <SYNONYMS>
(2R,4S)-4-amino-1-(5-O-(2-oxo-4-(4-pyridyl)-1,3,2-dioxaphosphorinan-2-yl)-beta-d-arabinofuranosyl)-2(1H)-pyrimidinone; 2(1h)-pyrimidinone, 4-amino-1-(5-o-((2r,4s)-2-oxido-4-(4-pyridinyl)-1,3,2-dioxaphosphorinan-2-yl)-.beta.-d-arabinofuranosyl)-; 4-amino-1-(5-o-((2r, 4s)-2-oxido-4-(4-pyridinyl)-1, 3, 2-dioxaphosphorinan-2-yl)-.beta.-d-arabinofuranosyl)-2(1h)-pyrimidinone; 4-Amino-1-[5-O-[(2R, 4S)-2-oxido-4-(4-pyridinyl)-1, 3, 2-dioxaphosphorinan-2-yl]-b-D-arabinofuranosyl]-2(1H)-pyrimidinone

$$$$