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6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
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ChemBase ID:
160928
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Molecular Formular:
C8H12N4O5
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Molecular Mass:
244.20468
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Monoisotopic Mass:
244.0807695
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SMILES and InChIs
SMILES:
n1([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c(nc1=O)N
Canonical SMILES:
OC[C@H]1O[C@H](C[C@H]1O)n1c(=O)nc([nH]c1=O)N
InChI:
InChI=1S/C8H12N4O5/c9-6-10-7(15)12(8(16)11-6)5-1-3(14)4(2-13)17-5/h3-5,13-14H,1-2H2,(H3,9,10,11,15,16)/t3-,4-,5-/m1/s1
InChIKey:
XCMNLQJDDNSSFQ-UOWFLXDJSA-N
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Cite this record
CBID:160928 http://www.chembase.cn/molecule-160928.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
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IUPAC Traditional name
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6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
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Synonyms
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6-Amino-3-(2-deoxy-β-D-erythro-pentofuranosyl)-1,3,5-triazine-2,4(1H,3H)-dione
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5-Aza-2'-deoxy-6-oxo 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
H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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-2.0764027
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LogD (pH = 7.4)
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-2.0765579
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Log P
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-2.0763998
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Molar Refractivity
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51.7926 cm3
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Polarizability
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20.585735 Å3
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Polar Surface Area
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137.48 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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10.834449
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent