[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl (4-chlorophenyl) phosphate
기본 정보
- CAS
73591-23-8- 표준 SMILES
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OP(=O)(OCCC#N)Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1- InChIKey
LQTBTGULQJSSEV-DTVMXBHISA-N- 분자식
- C67H63Cl2N11O16P2
- 평균 분자량
- 1,411.1 g/mol
- 단동위원소 질량
- 1,409.3306543
이름 및 식별자
- 우선 이름
- [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl (4-chlorophenyl) phosphate
- IUPAC
- [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl (4-chlorophenyl) phosphate
이름 및 동의어
73591-23-8DTXSID2010987873a(2)-Guanylic acid, N-benzoyl-5a(2)-O-[bis(4-methoxyphenyl)phenylmethyl]-P-(4-chlorophenyl)-2a(2)-deoxyadenylyl-(3a(2)a5a(2))-2a(2)-deoxy-N-(2-methyl-1-oxopropyl)-, 4-chlorophenyl 2-cyanoethyl ester
데이터베이스 식별자
- CAS
73591-23-8- PubChem CID
- 16169770
- DTXSID
DTXSID201098787- EC Number
- 277-545-8
- Nikkaji
- J295.242D
물성
구조 계산 물성
- XLogP
- 9.1
- 극성 표면적
- 321 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 28
- 무거운 원자 수
- 98
- 형식 전하
- 0
- 복잡도
- 2,790
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