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951-77-9 molecular structure
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4-amino-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

ChemBase ID: 2322
Molecular Formular: C9H13N3O4
Molecular Mass: 227.21722
Monoisotopic Mass: 227.09060591
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

Cite this record

CBID:2322 http://www.chembase.cn/molecule-2322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
IUPAC Traditional name
@2'-deoxycytidine
Synonyms
2'-Deoxycytidine
CAS Number
951-77-9
PubChem SID
160965774
46508326
PubChem CID
453557

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 13.894901  H Acceptors
H Donor LogD (pH = 5.5) -1.8969122 
LogD (pH = 7.4) -1.8968798  Log P -1.8968792 
Molar Refractivity 53.0341 cm3 Polarizability 20.786694 Å3
Polar Surface Area 108.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.93  LOG S -1.16 
Solubility (Water) 1.59e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Hydrophobicity(logP)
-1.77 [HANSCH,C ET AL. (1995)] expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02594 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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