Ibacitabine

MADA · 2'-DEOXY-5-IODOCYTIDINE · IDC · FPL · LDP1 · LMNC · PRO1 · CDDC

https://huagongshe.com/ko/chemical/65050

식별자 및 물리적 특성

CAS No.	611-53-0
분자식	C9H12IN3O4
평균 분자량	353.11 g/mol
단동위원소 질량	352.98725 g/mol
SMILES	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey	WEVJJMPVVFNAHZ-RRKCRQDMSA-N
PubChem CID	65050
ChEMBL	CHEMBL2104340
ChEBI	CHEBI:135996
EC No.	210-269-8
DTXSID	DTXSID50209985

화학 및 물리적 성질

XLogP	-0.7
극성 표면적	108
수소 결합 공여자 수	3
수소 결합 수용자 수	4
회전 가능 결합 수	2
무거운 원자 수	17
형식 전하	0
복잡도	398
녹는점	180-183℃
끓는 점	522.1±60.0 °C(Predicted)
밀도	2.37±0.1 g/cm3(Predicted)
저장 조건	Keep in dark place,Sealed in dry,Store in freezer, under -20°C
용해도	DMSO:100.0(Max Conc. mg/mL)283.19(Max Conc. mM)
물리적 상태	가루
pKa(산도 계수)	14.03±0.60(Predicted)
색상	하얀색
용해도	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	WarningH302 (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.
Hazard Classes and Categories	Acute Tox. 4 (100%)
수질 위해 등급(WGK)	3
관세 코드	29071212
위험 문구(R)	22-63-42/43-36/37/38
위험 표시	Xn,T
안전 문구(S)	23-26-36/37/39-24/25

용도

5-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).