5'-O-(4,4'-Dimethoxytrityl)thymidine

HCID 162419

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 40615-39-2
표준 SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: UBTJZUKVKGZHAD-UPRLRBBYSA-N
분자식: C31H32N2O7
평균 분자량: 544.6 g/mol
단동위원소 질량: 544.22095136

이름 및 식별자

우선 이름: 5'-O-(4,4'-Dimethoxytrityl)thymidine
IUPAC: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
영어명: 5'-O-Dimethoxytrityl-deoxythymidine
분자식: C31H32N2O7
분자량: 544.59

이름 및 동의어

40615-39-25'-O-(4,4'-Dimethoxytrityl)thymidineThymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-5'-O-DimethyltritylthymidineDTXSID1074961Thymidine, 5'-O-(bis(4-methoxyphenyl)phenylmethyl)-5'-O-Dimethoxytritylthymidine5-DMTTRefChem:100848DTXCID8039790255-003-15'-O-Dimethoxytrityl-deoxythymidine

이름 더 보기

DMT-DT5'-DMT-dTDMT-2'-dT5'-O-DMT-TDMT-THYMIDINEDMT-T,99%MIN.5'-O-DMT-2'-dT

DMT-TMFCD000101131-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione5'-O-DMT-dT5'-O-DMT-ThymidineSCHEMBL17755281-((2R,4S,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dioneC31H32N2O7

데이터베이스 식별자

CAS: 40615-39-2
PubChem CID: 162419
DTXSID: DTXSID1074961
ChEMBL: CHEMBL3143147
EC Number: 255-003-1
Nikkaji: J236.252J

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 107 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 9
무거운 원자 수: 40
형식 전하: 0
복잡도: 879

실험 및 물리화학적 성질

Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionPowder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 114 · 114-116 °C (subl.)(lit.)
끓는 점: 618.41 °C · 618.41°C (rough estimate)
밀도: 1.2483 · 1.2483 (rough estimate)
증기압: 0 Pa · 0Pa at 20℃
굴절률: 7 ° · 7 ° (C=1, MeOH)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 가루
산도 계수 (pKa): 9.55 · 9.55±0.10(Predicted)
색상: 흰색에서 황백색까지
수용성: 3 mg/L · 3mg/L at 20℃
BRN: 599297 · 599297
안정성: 냉동고에 보관
InChIKey: UBTJZUKVKGZHAD-UPRLRBBYSA-N
SMILES: COc1ccc(cc1)C(OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)(c4ccccc4)c5ccc(OC)cc5
LogP: 4.61 at · 4.61 at 20℃
EPA: 5 · Thymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]- (40615-39-2)

화학적 성질

White Powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 09-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23991

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Thymidine 5'-triphosphate.

Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 1-3-10
위험 참고 사항: Irritant
Hazard Classifications: Aquatic Chronic 4
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationThymidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-: ACTIVE

응용 분야 · 2건

용도5'-O-(4,4'-Dimethoxytrityl)thymidine is used in the solid-phase synthesis of polynucleotides and polythymidylic acids by the block coupling phosphotriester method. Further, it is used in the stereoselective synthesis of 3'-deoxy-3'-threo-hydroxymethyl nucleoside. In addition to this, it is used as a research tool for antiviral and anticancer studies.

일반 설명5′-O-(4,4′-Dimethoxytrityl)thymidine is a pyrimidine.