2-O-Methylcytosine

HCID 160679

기본 정보

CAS: 3289-47-2
표준 SMILES: COc1nccc(N)n1
InChIKey: DHYLZDVDOQLEAQ-UHFFFAOYSA-N
분자식: C5H7N3O
평균 분자량: 125.13 g/mol
단동위원소 질량: 125.05891184

개요

2-O-methylcytosine is pyrimidine substituted with a methoxy group at position C-2 and an amine group at C-4. It has a role as a metabolite. It is a methylcytosine, an aromatic ether and an aminopyrimidine. It is functionally related to a cytosine.

이름 및 식별자

우선 이름: 2-O-Methylcytosine
IUPAC: 2-methoxypyrimidin-4-amine
영어명: 4-Pyrimidinamine, 2-methoxy- (9CI)
분자식: C5H7N3O
분자량: 125.13

이름 및 동의어

2-methoxypyrimidin-4-amine3289-47-24-Amino-2-methoxypyrimidine2-O-MethylcytosineO-2-MethylcytosineO(2)Medc4-Pyrimidinamine, 2-methoxy-CHEBI:70854DTXSID30186543RefChem:88835DTXCID70109034640-936-2

이름 더 보기

2-Methoxycytosine2-methoxypyrimidin-4(3H)-imine(2-methoxypyrimidin-4-yl)amine4-Amino-2-neneneba methoxy pyrimidine

2-METHOXY-4-AMINOPYRIMIDINE4-Pyrimidinamine, 2-methoxy- (9CI)2-Methoxy-4-pyrimidinamine2-Methoxy-pyrimidin-4-ylamineMFCD00128201SCHEMBL3317102-(methyloxy)-4-pyrimidinaminePyrimidine, 4-amino-2-methoxy-

데이터베이스 식별자

CAS: 3289-47-2
PubChem CID: 160679
DTXSID: DTXSID30186543
ChEBI: CHEBI:70854
EC Number: 640-936-2
Nikkaji: J80.681A

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 61 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 88.3

실험 및 물리화학적 성질

Physical DescriptionSolid

물리화학적 성질

녹는점: 174 °C · 174 °C
끓는 점: 294.4 · 294.4±32.0 °C(Predicted)
밀도: 1.224 · 1.224
저장 조건: 2 · 2-8°C(protect from light)
용해도: 60 mg/mL · DMSO: 60 mg/mL (479.50 mM)
산도 계수 (pKa): 4.97 · 4.97±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)
InChIKey: DHYLZDVDOQLEAQ-UHFFFAOYSA-N
SMILES: C1(OC)=NC=CC(N)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.