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4-amino-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
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ChemBase ID:
2322
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Molecular Formular:
C9H13N3O4
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Molecular Mass:
227.21722
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Monoisotopic Mass:
227.09060591
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SMILES and InChIs
SMILES:
Nc1nc(=O)n(cc1)[C@H]1C[C@@H](O)[C@H](CO)O1
Canonical SMILES:
OC[C@@H]1O[C@H](C[C@H]1O)n1ccc(nc1=O)N
InChI:
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8-/m1/s1
InChIKey:
CKTSBUTUHBMZGZ-GKROBHDKSA-N
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Cite this record
CBID:2322 http://www.chembase.cn/molecule-2322.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-amino-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
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13.894901
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-1.8969122
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LogD (pH = 7.4)
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-1.8968798
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Log P
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-1.8968792
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Molar Refractivity
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53.0341 cm3
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Polarizability
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20.786694 Å3
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Polar Surface Area
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108.38 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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Log P
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-1.93
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LOG S
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-1.16
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Solubility (Water)
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1.59e+01 g/l
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Hydrophobicity(logP)
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-1.77 [HANSCH,C ET AL. (1995)]
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Show
data source
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DETAILS
DETAILS
DrugBank
PATENTS
PATENTS
PubChem Patent
Google Patent