가도테리돌관련화합물A(50MG)(10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODE-CANE-1,4,7-TRIACETICACID)

10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid

HCID 60715CAS 120041-08-9

기본 정보

표준 SMILES: CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: IQUHNCOJRJBMSU-UHFFFAOYSA-N
분자식: C17H32N4O7
평균 분자량: 404.5 g/mol
단동위원소 질량: 404.22709936

개요

H3HP-DO3A is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.

이름 및 식별자

우선 이름: 10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid
IUPAC: 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
현지명: 가도테리돌관련화합물A(50MG)(10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODE-CANE-1,4,7-TRIACETICACID)
영어명: GADOTERIDOL RELATED COMPOUND A (50 MG) (10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODE-CANE-1,4,7-TRIACETIC ACID)
분자식: C17H32N4O7
분자량: 404.46

이름 및 동의어

120041-08-9B30KIN2I3Q10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2-hydroxypropyl)-2-(4,7-Bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl)acetic acidRefChem:1057195Desgadolinium GadoteridolHP-DO3AH3HP-DO3A2,2',2''-(10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid1,4,7-tris(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane

이름 더 보기

가도테리돌관련화합물A(50MG)(10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODE-CANE-1,4,7-TRIACETICACID)2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecan-1-Gadoteridol Related Compound A (10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic (1287642)

2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acidGadoteridol Related Compound AGadoteridol Impurity 11UNII-B30KIN2I3QSCHEMBL277275CHEMBL1615776CHEBI:37387IQUHNCOJRJBMSU-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 120041-08-9
PubChem CID: 60715
DTXSID: DTXSID20275657
ChEBI: CHEBI:37387
UNII: B30KIN2I3Q
Nikkaji: J702.576I

물성

구조 계산 물성

XLogP: -8.2
극성 표면적: 145 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 11
회전 가능 결합 수: 8
무거운 원자 수: 28
형식 전하: 0
복잡도: 488

실험 및 물리화학적 성질

DrugsPharmaceuticals

물리화학적 성질

주요 응용: 의약품(소분자)
InChI: 1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey: IQUHNCOJRJBMSU-UHFFFAOYSA-N
SMILES: N1(CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)CC(O)C