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Aprinocarsen Sodium

HCID 71587700
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기본 정보

CAS
331257-53-5
표준 SMILES
Cc1cn([C@H]2C[C@H](OP([O-])(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](COP([O-])(=S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP([O-])(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP([O-])(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP([O-])(=S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey
JZMHCANOTJFLQJ-IEQBYLOXSA-A
분자식
C196H230N68Na19O105P19S19
평균 분자량
6,853 g/mol
단동위원소 질량
6,848.2512713

이름 및 식별자

우선 이름
Aprinocarsen Sodium
IUPAC
nonadecasodium;1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
영어명
Sodium salt
분자식
C196H230N68Na19O105P19S19
분자량
6852.858089

이름 및 동의어

Aprinocarsen sodium331257-53-5AffinitakUNII-1U68ZWZ6OXAprinocarsen sodium [USAN]1U68ZWZ6OXISIS 5321DTXSID90186786Aprinocarsen sodium (USAN)DNA, d(P-thio)(G-T-T-C-T-C-G-C-T-G-G-T-G-A-G-T-T-T-C-A), nonadecasodium saltAffinitak (TN)RefChem:113549
이름 더 보기
Aprinocarsensodium
Aprinocarsen nonadecasodium saltISIS-5321DTXCID30109277APRINOCARSEN SODIUM [WHO-DD]151879-73-1 (for the base substance)APRINOCARSEN NONADECASODIUM SALT [MI]DNA, D(P-THIO)(G-T-T-C-T-C-G-C-T-G-G-T-G-A-G-T-T-T-C-A) NONADECASODIUM SALTDA-61175

데이터베이스 식별자

CAS
331257-53-5
PubChem CID
71587700
DTXSID
DTXSID90186786
ChEMBL
CHEMBL2108985

물성

구조 계산 물성

극성 표면적
2,900 Ų
수소 결합 공여자 수
28
수소 결합 수용자 수
144
회전 가능 결합 수
116
무거운 원자 수
426
형식 전하
0
복잡도
18,900

물리화학적 성질

물리적 상태
Solid
색상
White to off-white

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