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81012-87-5 molecular structure
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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

ChemBase ID: 133688
Molecular Formular: C9H14N3Na2O14P3
Molecular Mass: 527.119983
Monoisotopic Mass: 526.9484006
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

Cite this record

CBID:133688 http://www.chembase.cn/molecule-133688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
disodium [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate
Synonyms
CTP
Cytidine 5′-triphosphate disodium salt
CTP-Na2
Cytidine 5′-triphosphate disodium solution
CAS Number
81012-87-5
36051-68-0
EC Number
252-849-3
MDL Number
MFCD00078193
PubChem SID
24892417
24893144
24893072
162227965
PubChem CID
16219171

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219171 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9455692  H Acceptors 13 
H Donor LogD (pH = 5.5) -10.441421 
LogD (pH = 7.4) -11.174953  Log P -4.10738 
Molar Refractivity 84.9201 cm3 Polarizability 35.437332 Å3
Polar Surface Area 273.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% expand Show data source
≥95% expand Show data source
Concentration
100 mM in H2O (adjusted to pH 7 with Sodium Hydroxide) expand Show data source
Foreign Activity
DNase and RNase, none detected expand Show data source
Shipped in
dry ice expand Show data source
Empirical Formula (Hill Notation)
C9H16N3O14P3Na2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C9274 external link
Biochem/physiol Actions
P2X4 purinergic receptor agonist.
Preparation Note
Prepared by the enzymatic phosphorylation of 5′-CMP.
Sigma Aldrich - C1506 external link
Biochem/physiol Actions
P2X4 purinergic receptor agonist.
Sigma Aldrich - C8552 external link
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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