Regadenoson Impurity 1

HCID 9864495CAS 313348-29-7

기본 정보

표준 SMILES: Nc1nc(-n2cc(C(=O)O)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NLDXPPQYALPBFB-WOUKDFQISA-N
분자식: C14H15N7O6
평균 분자량: 377.31 g/mol
단동위원소 질량: 377.1083812

이름 및 식별자

우선 이름: Regadenoson Impurity 1
IUPAC: 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid
영어명: Regadenoson Impurity 1
분자식: C14H15N7O6
분자량: 377.31

이름 및 동의어

313348-29-7Regadenoson Impurity 11-(6-Amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 1-(6-amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-1-(6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid1-(6-Amino-9-?-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acidSCHEMBL271271NLDXPPQYALPBFB-WOUKDFQISA-NC14H15N7O6DTXSID201143936P84P8R975A

이름 더 보기

1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acidReganoxen Impurity ARegadenoson Carboxylic Acid impurityAdenosine impurities6（Regardson impurity 7）1-(6-Amino-9-b-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-Ethyl1- (6-amino-9- ((3R, 4S, 5R)-3,4dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylate

1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazole-4-carboxylic acid2-(4-Carboxy-1H-pyrazol-1-yl)adenosine2-[4-(carboxy)-1H-pyrazol-1-yl]adenosine1-(6-Amino-9-I(2)-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]pyrazole-4-carboxylic acid

데이터베이스 식별자

CAS: 313348-29-7
PubChem CID: 9864495
DTXSID: DTXSID201143936
UNII: P84P8R975A

물성

구조 계산 물성

XLogP: -1.2
극성 표면적: 195 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 11
회전 가능 결합 수: 4
무거운 원자 수: 27
형식 전하: 0
복잡도: 572

물리화학적 성질

녹는점: 250 °C · >250°C
끓는 점: 934.2 · 934.2±75.0 °C(Predicted)
밀도: 2.16 · 2.16±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: DMSO(약간 초음파 처리)
산도 계수 (pKa): 3.42 · 3.42±0.10(Predicted)
물리적 상태: 고체
색상: 연한 갈색
InChIKey: NLDXPPQYALPBFB-WOUKDFQISA-N
SMILES: N1(C2=NC(N)=C3C(=N2)N([C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)C=N3)C=C(C(O)=O)C=N1