기본 정보
- 표준 SMILES
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1- InChIKey
NCMVOABPESMRCP-SHYZEUOFSA-N- 분자식
- C9H14N3O7P
- 평균 분자량
- 307.2 g/mol
- 단동위원소 질량
- 307.05693642
개요
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.
이름 및 식별자
- 우선 이름
- 2'-Deoxycytidine-5'-Monophosphate
- IUPAC
- [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
- 영어명
- 2'-Deoxycytidine-5'-monophosphoric acid
- 분자식
- C9H14N3O7P
- 분자량
- 307.2
이름 및 동의어
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
이름 더 보기
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
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- -3.4
- 극성 표면적
- 155 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 502
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionSolid
Collision Cross Section
162.4 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
166.62 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
164 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
161 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine]
164.3 Ų [M+Na]+
물리화학적 성질
- 녹는점
- 169 · 169-172 °C (dec.)
- 끓는 점
- 633.8 · 633.8±65.0 °C(Predicted)
- 밀도
- 2.01 · 2.01±0.1 g/cm3(Predicted)
- 굴절률
- 37 ° · 37 ° (C=1, H2O)
- 저장 조건
- -20 °C · -20°C
- 용해도
- 2 O: · H2O: 10 mg/mL, 투명, 무색
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 1.86 · 1.86±0.10(Predicted)
- 색상
- 하얀색
- 생물학적 소스
- synthetic
- 수용성
- 물에 용해됩니다.
- 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
화학적 성질
Crystalline
안전 및 규제
GHS 분류
GHS Classification
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.
안전 데이터
- wgk
- 3
- HS 번호
- 29349990
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25-37/39-36-26
- 기존화학 물질
- KE-09349
- F 고인화성물질
- 10-21
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsLysosome
Metabolite PathwaysBeta Ureidopropionase Deficiency
응용 분야
용도A 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.
일반 설명2′-Deoxycytidine 5′-monophosphate is a deoxynucleotide building block via which DNA is made. It consists of a 2′-deoxy-β-D-ribofuranose, linked through an N-β-D-glycosidic linkage to a heterocycle nitrogen cytosine. It is phosphorylated at carbon C-5′.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: Dianion of 2'-deoxycytidine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate.
관련 반응
2건
연결된 노트
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