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1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
144897
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Molecular Formular:
C9H11IN2O6
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Molecular Mass:
370.09791
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Monoisotopic Mass:
369.96618408
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SMILES and InChIs
SMILES:
c1c(c(=O)[nH]c(=O)n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)I
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(I)c(=O)[nH]c1=O
InChI:
InChI=1S/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
InChIKey:
RKSLVDIXBGWPIS-UAKXSSHOSA-N
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Cite this record
CBID:144897 http://www.chembase.cn/molecule-144897.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrimidine-2,4-dione
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Synonyms
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2,4-Dihydroxy-5-iodo-1-β-D-ribofuranosylpyrimidine
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5-Iodouridine
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5-Iodouridine
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2,4-二羟基-5-碘-1-β-D-呋喃核糖基嘧啶
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5-碘尿苷
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CAS Number
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EC Number
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MDL Number
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Beilstein 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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8.051656
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-1.4307604
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LogD (pH = 7.4)
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-1.5158877
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Log P
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-1.4295567
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Molar Refractivity
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65.9146 cm3
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Polarizability
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26.283192 Å3
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Polar Surface Area
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119.33 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
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent