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Apatorsen Sodium

HCID 91865087
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기본 정보

CAS
915443-09-3
표준 SMILES
COCCOC1C(O)[C@@H](COP([O-])(=S)OC2C(OCCOC)[C@H](n3cnc4c(=N)[nH]cnc43)O[C@@H]2COP([O-])(=S)OC2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP([O-])(=S)OC2C(OCCOC)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP([O-])(=S)OC2C(OCCOC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP([O-])(=S)OC2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP([O-])(=S)OC2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP([O-])(=S)OC2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)O[C@H]1n1cc(C)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
DGMKQBWICZTTBN-OWXIQQMWSA-A
분자식
C224H285N79Na19O116P19S19
평균 분자량
7,575 g/mol
단동위원소 질량
7,569.6595229

이름 및 식별자

우선 이름
Apatorsen Sodium
IUPAC
nonadecasodium;1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-imino-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
영어명
3N4G7RE66Y
분자량
0

이름 및 동의어

Apatorsen SodiumApatorsen sodium [USAN]915443-09-3UNII-3N4G7RE66Y3N4G7RE66YOGX-427DNA, d(P-thio)((2'-O-(2-methoxyethyl))rG-(2'-O-(2-methoxyethyl))rG-(2'-O-(2-methoxyethyl))rG-(2'-O-(2-methoxyethyl))rA-m5C-G-m5C-G-G-m5C-G-m5C-T-m5C-G-G-(2'-O-(2-methoxyethyl))m5rU-(2'-O-(2-methoxyethyl))m5rC-(2'-O-(2-methoxyethyl))rA-(2'-O-(2-methoxyethyl))m5rU), nonadecasodium saltDA-50627

데이터베이스 식별자

CAS
915443-09-3
PubChem CID
91865087
ChEMBL
CHEMBL3039553

물성

구조 계산 물성

극성 표면적
3,180 Ų
수소 결합 공여자 수
32
수소 결합 수용자 수
160
회전 가능 결합 수
148
무거운 원자 수
476
형식 전하
0
복잡도
20,700

물리화학적 성질

물리적 상태
Solid
색상
Off-white to light yellow

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