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63-38-7 molecular structure
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[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

ChemBase ID: 4123
Molecular Formular: C9H15N3O11P2
Molecular Mass: 403.176422
Monoisotopic Mass: 403.01818158
SMILES and InChIs

SMILES:
Nc1nc(=O)n(cc1)[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O
Canonical SMILES:
O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N
InChI:
InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
InChIKey:
ZWIADYZPOWUWEW-ZAKLUEHWSA-N

Cite this record

CBID:4123 http://www.chembase.cn/molecule-4123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
IUPAC Traditional name
@cytidine-5'-diphosphate
Synonyms
Cytidine-5'-Diphosphate
CAS Number
63-38-7
PubChem SID
160967555
46508856
PubChem CID
46937009

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.7979927  H Acceptors 11 
H Donor LogD (pH = 5.5) -7.7573943 
LogD (pH = 7.4) -8.386943  Log P -3.6281192 
Molar Refractivity 76.2906 cm3 Polarizability 30.864689 Å3
Polar Surface Area 221.67 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P -1.38  LOG S -1.6 
Solubility (Water) 1.01e+01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB04555 external link
Item Information
Drug Groups experimental
Description Cytidine 5'-(trihydrogen diphosphate). A cytosine nucleotide containing two phosphate groups esterified to the sugar moiety. Synonyms: CRPP; cytidine pyrophosphate. [PubChem]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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