Chem
J-GLOBAL ID：200907025077298099
Nikkaji number：J1.697.382C
α-[6-[3-[4-(3-Oxo-6-hydroxy-3H-xanthene-9-yl)-3-carboxyphenyl]thioureido]hexylcarbamoyl]thymidine 5′-triphosphoric acid
α-[6-[3-[4-(3-オキソ-6-ヒドロキシ-3H-キサンテン-9-イル)-3-カルボキシフェニル]チオウレイド]ヘキシルカルバモイル]チミジン5′-三りん酸
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C38H42N5O20P3S
Molecular formula furigana： C38-H42-N5-O20-P3-S
Molecular weight： 1013.750
InChI：
InChI=1S/C38H42N5O20P3S/c44-22-6-9-25-29(15-22)60-30-16-23(45)7-10-26(30)34(25)24-8-5-21(14-27(24)36(49)50)41-37(67)40-12-4-2-1-3-11-39-32(47)13-20-18-43(38(51)42-35(20)48)33-17-28(46)31(61-33)19-59-65(55,56)63-66(57,58)62-64(52,53)54/h5-10,14-16,18,28,31,33,44,46H,1-4,11-13,17,19H2,(H,39,47)(H,49,50)(H,55,56)(H,57,58)(H2,40,41,67)(H,42,48,51)(H2,52,53,54)/t28-,31+,33+/m0/s1
InChI key：
PDTFPNOKZQZYEE-HTGHOQDLSA-N
SMILES：
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1cc(CC(=O)NCCCCCCNC(=S)Nc2ccc(c(c2)C(=O)O)c2c3ccc(O)cc3oc3cc(=O)ccc23)c(=O)[nH]c1=O
Systematic name (5)：
- α-[6-[3-[3-カルボキシ-4-(3-オキソ-6-ヒドロキシ-3H-キサンテン-9-イル)フェニル]チオウレイド]ヘキシルアミノカルボニル]チミジン5′-三りん酸
- 5-[[[6-[3-[3-カルボキシ-4-(3-オキソ-6-ヒドロキシ-3H-キサンテン-9-イル)フェニル]チオウレイド]ヘキシル]カルバモイル]メチル]-2′-デオキシウリジン5′-三りん酸
- α-[6-[3-[4-(3-オキソ-6-ヒドロキシ-3H-キサンテン-9-イル)-3-カルボキシフェニル]チオウレイド]ヘキシルカルバモイル]チミジン5′-三りん酸
- 2-(6-ヒドロキシ-3-オキソ-3H-キサンテン-9-イル)-5-({[6-(2-{1-[(2R,4S,5R)-4-ヒドロキシ-5-({[ヒドロキシ({[ヒドロキシ(ホスホノオキシ)ホスホリル]オキシ})ホスホリル]オキシ}メチル)オキソラン-2-イル]-2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-5-イル}アセトアミド)ヘキシル]カルバモチオイル}アミノ)安息香酸
- 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-({[6-(2-{1-[(2R,4S,5R)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}acetamido)hexyl]carbamothioyl}amino)benzoic acid
- α-[6-[3-[3-Carboxy-4-(3-oxo-6-hydroxy-3H-xanthene-9-yl)phenyl]thioureido]hexylaminocarbonyl]thymidine 5′-triphosphoric acid
- 5-[[[6-[3-[3-Carboxy-4-(3-oxo-6-hydroxy-3H-xanthene-9-yl)phenyl]thioureido]hexyl]carbamoyl]methyl]-2′-deoxyuridine 5′-triphosphoric acid
- α-[6-[3-[4-(3-Oxo-6-hydroxy-3H-xanthene-9-yl)-3-carboxyphenyl]thioureido]hexylcarbamoyl]thymidine 5′-triphosphoric acid
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