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1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
137007
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Molecular Formular:
C9H10N2O5
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Molecular Mass:
226.1861
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Monoisotopic Mass:
226.05897143
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SMILES and InChIs
SMILES:
c1cn(c(=O)[nH]c1=O)[C@H]1[C@@H]2[C@@H](O2)[C@H](O1)CO
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]2[C@H]1O2)n1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C9H10N2O5/c12-3-4-6-7(16-6)8(15-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,10,13,14)/t4-,6+,7+,8-/m1/s1
InChIKey:
UKUNPMSUMJHIKI-YDKYIBAVSA-N
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Cite this record
CBID:137007 http://www.chembase.cn/molecule-137007.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3H-pyrimidine-2,4-dione
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Synonyms
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1-(2,3-Epoxy-β-D-lyxofuranosyl)uracil
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1-(2,3-环氧-β-D-来苏呋喃糖基)尿嘧啶
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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
Acid pKa
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9.701327
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-1.2535655
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LogD (pH = 7.4)
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-1.2556784
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Log P
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-1.2535386
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Molar Refractivity
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49.0555 cm3
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Polarizability
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19.564493 Å3
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Polar Surface Area
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91.4 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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PATENTS
PATENTS
PubChem Patent
Google Patent