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4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
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ChemBase ID:
173508
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Molecular Formular:
C10H15N3O4
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Molecular Mass:
241.2438
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Monoisotopic Mass:
241.10625598
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SMILES and InChIs
SMILES:
[C@H]1(C[C@@H](O[C@@H]1CO)n1c(=O)nc(c(c1)C)N)O
Canonical SMILES:
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(nc1=O)N
InChI:
InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7-,8-/m1/s1
InChIKey:
LUCHPKXVUGJYGU-BWZBUEFSSA-N
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Cite this record
CBID:173508 http://www.chembase.cn/molecule-173508.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
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IUPAC Traditional name
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4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
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Synonyms
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4-Amino-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidin-2-one
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2'-Deoxy-5-methylcytidine
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5-Methyldeoxycytidine
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1-(2-Deoxy-β-D-ribofuranosyl)-5-methylcytosine
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5-Methyl-2'-deoxy Cytidine
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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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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
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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-1.5013329
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LogD (pH = 7.4)
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-1.501329
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Log P
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-1.5013287
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Molar Refractivity
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57.3912 cm3
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Polarizability
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22.602726 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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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent