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65-47-4 molecular structure
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({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

ChemBase ID: 126839
Molecular Formular: C9H16N3O14P3
Molecular Mass: 483.156323
Monoisotopic Mass: 482.9845121
SMILES and InChIs

SMILES:
c1cn(c(=O)nc1N)[C@H]1[C@@H]([C@@H]([C@H](O1)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
Canonical SMILES:
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N
InChI:
InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey:
PCDQPRRSZKQHHS-XVFCMESISA-N

Cite this record

CBID:126839 http://www.chembase.cn/molecule-126839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
IUPAC Traditional name
cytidine triphosphate
Synonyms
CTP
Cytidine-5'-triphosphate
Cytidine 5'-(tetrahydrogen triphosphate)
Cytidine triphosphate
CAS Number
65-47-4
PubChem SID
162221166
PubChem CID
6176
Chemspider ID
19952488
IUPHAR ligand ID
1741
MeSH Name
Cytidine+triphosphate
Wikipedia Title
Cytidine_triphosphate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9112816  H Acceptors 13 
H Donor LogD (pH = 5.5) -10.441448 
LogD (pH = 7.4) -11.174954  Log P -3.9292023 
Molar Refractivity 87.1635 cm3 Polarizability 35.677567 Å3
Polar Surface Area 268.2 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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