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disodium {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate
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ChemBase ID:
133688
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Molecular Formular:
C9H14N3Na2O14P3
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Molecular Mass:
527.119983
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Monoisotopic Mass:
526.9484006
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SMILES and InChIs
SMILES:
c1cn(c(=O)nc1N)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O.[Na+].[Na+]
Canonical SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N.[Na+].[Na+]
InChI:
InChI=1S/C9H16N3O14P3.2Na/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);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1
InChIKey:
NFQMDTRPCFJJND-WFIJOQBCSA-L
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Cite this record
CBID:133688 http://www.chembase.cn/molecule-133688.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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disodium {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate
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IUPAC Traditional name
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disodium [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate
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Synonyms
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CTP
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Cytidine 5′-triphosphate disodium salt
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CTP-Na2
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Cytidine 5′-triphosphate disodium solution
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CAS Number
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EC 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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0.9455692
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H Acceptors
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13
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H Donor
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5
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LogD (pH = 5.5)
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-10.441421
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LogD (pH = 7.4)
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-11.174953
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Log P
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-4.10738
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Molar Refractivity
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84.9201 cm3
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Polarizability
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35.437332 Å3
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Polar Surface Area
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273.86 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
C9274
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Biochem/physiol Actions P2X4 purinergic receptor agonist. Preparation Note Prepared by the enzymatic phosphorylation of 5′-CMP. |
Sigma Aldrich -
C1506
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Biochem/physiol Actions P2X4 purinergic receptor agonist. |
Sigma Aldrich -
C8552
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Application Cytidine 5′-triphosphate disodium salt is used as a nucleoside triphosphate for RNA synthesis reactions. Biochem/physiol Actions CTP is incorporated into RNA via phosphodiester bond formation catalyzed by various RNA polymerases. |
PATENTS
PATENTS
PubChem Patent
Google Patent