Ibacitabine

HCID 65050

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 611-53-0
표준 SMILES: Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey: WEVJJMPVVFNAHZ-RRKCRQDMSA-N
분자식: C9H12IN3O4
평균 분자량: 353.11 g/mol
단동위원소 질량: 352.98725

이름 및 식별자

우선 이름: Ibacitabine
IUPAC: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
영어명: 5-Iodo-2'-deoxycytidine
분자식: C9H12IN3O4
분자량: 353.11

이름 및 동의어

5-Iodo-2'-deoxycytidine611-53-0Ibacitabine2'-Deoxy-5-iodocytidineIbacitabinumIbacitabinaAI3-62629NSC-5270833EK8532DZVDTXSID502099855-IododeoxycytidineIbacitabin

이름 더 보기

MADAIDCFPLLDP1LMNCPRO1CDDCEMD2FPLD

CuterpesNSC527083iododesoxycytidineRefChem:147557D06BB08DTXCID00132476210-269-84-amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)-5-iodo-1,2-dihydropyrimidin-2-one

데이터베이스 식별자

CAS: 611-53-0
PubChem CID: 65050
DTXSID: DTXSID50209985
ChEMBL: CHEMBL2104340
ChEBI: CHEBI:135996
UNII: 3EK8532DZV
EC Number: 210-269-8
Nikkaji: J252.498H

물성

구조 계산 물성

XLogP: -0.7
극성 표면적: 108 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 398

물리화학적 성질

녹는점: 180 · 180-183℃
끓는 점: 522.1 · 522.1±60.0 °C(Predicted)
밀도: 2.37 · 2.37±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
용해도: 100 · DMSO:100.0(Max Conc. mg/mL);283.19(Max Conc. mM)
물리적 상태: 가루
산도 계수 (pKa): 14.03 · 14.03±0.60(Predicted)
색상: 하얀색
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
InChIKey: WEVJJMPVVFNAHZ-UHFFFAOYSA-N
SMILES: OC[C@H]1O[C@@H](N2C=C(I)C(N)=NC2=O)C[C@@H]1O

화학적 성질

White crystals or powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29071212
risk_code: 22-63-42/43-36/37/38
hazard_code: Xn,T
safety_code: 23-26-36/37/39-24/25

화학 및 산업

약리 정보

ATC Code · 2건

D - Dermatologicals；D06 - Antibiotics and chemotherapeutics for dermatological use；D06B - Chemotherapeutics for topical use；D06BB - Antivirals；D06BB08 - Ibacitabine

QD - Dermatologicals；QD06 - Antibiotics and chemotherapeutics for dermatological use；QD06B - Chemotherapeutics for topical use；QD06BB - Antivirals；QD06BB08 - Ibacitabine

MeSH Pharmacological Classification · 1건

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.

응용 분야 · 1건

용도5-Iodo-2'-deoxycytidine is used in the construction of DNA oligomers to enable structural studies and photoactivated cross-linking. It is used in the synthesis of other modified nucleosides, such as 5-ethynylferrocenyl-2-deoxycytidine used in semiconductor electrodes and 10-(2-deoxyβ-D-ribofuranosyl)pyrimido[4,5:4,5]pyrimido[1,6-a]indole-6,9(7H)-dione (dCPPI).