Cytidin-5'-(dihydrogenphosphat)

2'-Deoxycytidine-5'-Monophosphate

HCID 13945

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 1032-65-1
Standard-SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
Summenformel: C9H14N3O7P
Durchschnittliche Molmasse: 307,2 g/mol
Monoisotopische Masse: 307,05693642

Überblick

2'-deoxycytosine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a 2'-deoxycytidine phosphate. It is a conjugate acid of a 2'-deoxycytosine 5'-monophosphate(2-). It is an enantiomer of a 2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine.

Namen und Bezeichner

Bevorzugter Name: 2'-Deoxycytidine-5'-Monophosphate
IUPAC: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Lokaler Name: Cytidin-5'-(dihydrogenphosphat)
Englischer Name: 2'-Deoxycytidine-5'-monophosphoric acid
Summenformel: C9H14N3O7P
Molmasse: 307.2

Namen und Synonyme

1032-65-1dCMPdeoxycytidine monophosphatedeoxycytidylic acid2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE2'-Deoxycytidine 5'-monophosphateDeoxycytidylate5'-Cytidylic acid, 2'-deoxy-W7A9174XQLDTXSID20908251[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate{[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

Weitere Namen anzeigen

dCMP.H2dCMP(2-)Deoxy-CMPDESOXYCYTIDYLIC ACID2'-Deoxycytidylic aciddeoxycytidinemonophosphatedCMP, Deoxycytidylic acid

Acid, DeoxycytidylicMonophosphate, Deoxycytidine(((2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl)methoxy)phosphonic acid((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl)methyl dihydrogen phosphateRefChem:7185DTXCID3013767082'-Deoxycytidine-5'-monophosphoric acid2'-deoxy-5'-cytidylic acid

Datenbank-Bezeichner

CAS: 1032-65-1、13085-50-2、25609-92-1
PubChem CID: 13945
DTXSID: DTXSID20908251
ChEMBL: CHEMBL374699
ChEBI: CHEBI:15918
UNII: W7A9174XQL
EC Number: 213-849-9、235-995-2
Nikkaji: J14.407J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -3,4
Polarare Oberfläche (TPSA): 155 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 4
Schwere Atome: 20
Formalladung: 0
Komplexität: 502

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionSolid

Collision Cross Section · 5 Einträge

162.4 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

166.62 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

164 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

161 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine]

164.3 Å² [M+Na]+

Physikochemische Eigenschaften

Schmelzpunkt: 169 · 169-172 °C (dec.)
Siedepunkt: 633.8 · 633.8±65.0 °C(Predicted)
Dichte: 2.01 · 2.01±0.1 g/cm3(Predicted)
Brechungsindex: 37 ° · 37 ° (C=1, H2O)
storage temp.: -20 °C · -20°C
Löslichkeit: 2 O: · H2O: 10 mg/mL, clear, colorless
Aggregatzustand: Crystalline Powder
pka: 1.86 · 1.86±0.10(Predicted)
Farbe: White
Biologische Quelle: synthetic
Wasserlöslichkeit: Soluble in water.
BRN: 41062 · 41062
InChI: InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)(O)(O)=O
CAS Datenbank: 1032 · 1032-65-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Sicherheitsdaten

F: 10-21
wgk: 3
hs_code: 29349990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 22-24/25-37/39-36-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsLysosome

Metabolite PathwaysBeta Ureidopropionase Deficiency

Anwendungen

VerwendenA phosphorylated metabolite of the deoxyribonucleoside 2’Deoxycytidine. A constituent of Deoxyribonucleic acid. Studies show that it increases influenza virus antigen-induced immune cell proliferatio n.