2-{6[((3R)oxolan-3-yl)amino]purin-9-yl}(4S,2R,3R,5R)5-({[(methylamino)thioxomethyl]amino}methyl)oxolane-3,4diol (HCID 20592027)

기본 정보

표준 SMILES: CNC(=S)NC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OEZGNNOHMIUJQZ-NENBDWHOSA-N
분자식: C16H23N7O4S
평균 분자량: 409.5 g/mol
단동위원소 질량: 409.15322341

이름 및 식별자

우선 이름: 2-{6[((3R)oxolan-3-yl)amino]purin-9-yl}(4S,2R,3R,5R)5-({[(methylamino)thioxomethyl]amino}methyl)oxolane-3,4diol
IUPAC: 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylthiourea

이름 및 동의어

SCHEMBL7178220OEZGNNOHMIUJQZ-NENBDWHOSA-N2-{6-[((3r)oxolan-3-yl)amino]purin-9-yl}(4s,2r,3r,5r)-5-({[(methylamino)thioxomethyl]amino}methyl)oxolane-3,4-diol2-{6[((3R)oxolan-3-yl)amino]purin-9-yl}(4S,2R,3R,5R)5-({[(methylamino)thioxomethyl]amino}methyl)oxolane-3,4diol

데이터베이스 식별자

PubChem CID: 20592027

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 171 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 9
회전 가능 결합 수: 5
무거운 원자 수: 28
형식 전하: 0
복잡도: 561

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