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951-78-0 molecular structure
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1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 73962
Molecular Formular: C9H12N2O5
Molecular Mass: 228.20198
Monoisotopic Mass: 228.07462149
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

Cite this record

CBID:73962 http://www.chembase.cn/molecule-73962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
Synonyms
1-(2-Deoxy-beta-D-ribofuranosyl)uracil
Uracil deoxyriboside
2'-Deoxyuridine
CAS Number
951-78-0
MDL Number
MFCD00006527
PubChem SID
162038881
PubChem CID
6925687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0326 external link Add to cart Please log in.
Data Source Data ID
PubChem 6925687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -1.5167224  Log P -1.5146041 
Molar Refractivity 51.0549 cm3 Polarizability 20.191685 Å3
Polar Surface Area 99.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 9.7057295 
H Acceptors H Donor
LogD (pH = 5.5) -1.5146308 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
165-167°C expand Show data source
Storage Warning
Irritant/Air Sensitive/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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