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1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
73962
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Molecular Formular:
C9H12N2O5
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Molecular Mass:
228.20198
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Monoisotopic Mass:
228.07462149
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SMILES and InChIs
SMILES:
n1([C@H]2O[C@@H](CO)[C@@H](C2)O)c(=O)[nH]c(=O)cc1
Canonical SMILES:
OC[C@@H]1O[C@@H](C[C@H]1O)n1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m1/s1
InChIKey:
MXHRCPNRJAMMIM-CHKWXVPMSA-N
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Cite this record
CBID:73962 http://www.chembase.cn/molecule-73962.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
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Synonyms
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1-(2-Deoxy-beta-D-ribofuranosyl)uracil
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Uracil deoxyriboside
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2'-Deoxyuridine
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CAS Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
LogD (pH = 7.4)
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-1.5167224
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Log P
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-1.5146041
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Molar Refractivity
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51.0549 cm3
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Polarizability
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20.191685 Å3
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Polar Surface Area
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99.1 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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Acid pKa
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9.7057295
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.5146308
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Melting Point
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165-167°C
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Show
data source
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Storage Warning
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Irritant/Air Sensitive/Store under Argon
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent