Chem
J-GLOBAL ID：200907045226373709
Nikkaji number：J2.159.001K
N2-[3-Nitro-4-[(5-fluorouracil-1-yl)methyl]benzoyl]-L-Lys-Gly-L-Cys(1)-L-Asn-Gly-L-Arg-L-Cys(1)-OH ester
N2-[3-ニトロ-4-[(5-フルオロウラシル-1-イル)メチル]ベンゾイル]-L-Lys-Gly-L-Cys(1)-L-Asn-Gly-L-Arg-L-Cys(1)-OH
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： C38H52FN14[N+]O13[O-]S2
Molecular formula furigana： C38-H52-F-N15-O14-S2
Molecular weight： 1026.040
InChI：
InChI=1S/C38H52FN15O14S2/c39-20-15-53(38(66)52-31(20)59)14-19-7-6-18(10-26(19)54(67)68)30(58)49-21(4-1-2-8-40)32(60)45-13-29(57)48-24-16-69-70-17-25(36(64)65)51-34(62)22(5-3-9-44-37(42)43)47-28(56)12-46-33(61)23(11-27(41)55)50-35(24)63/h6-7,10,15,21-25H,1-5,8-9,11-14,16-17,40H2,(H2,41,55)(H,45,60)(H,46,61)(H,47,56)(H,48,57)(H,49,58)(H,50,63)(H,51,62)(H,64,65)(H4,42,43,44)(H,52,59,66)/t21-,22?,23?,24?,25?/m0/s1
InChI key：
NBESLQWKXNNNKU-LTHPYGAZSA-N
SMILES：
NCCCC[C@H](NC(=O)c1ccc(Cn2cc(F)c(=O)[nH]c2=O)c(c1)[N+](=O)[O-])C(=O)NCC(=O)NC1CSSCC(NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC(=O)N)NC1=O)C(=O)O
Systematic name (3)：
- N2-[3-ニトロ-4-[(5-フルオロウラシル-1-イル)メチル]ベンゾイル]-L-Lys-Gly-L-Cys(1)-L-Asn-Gly-L-Arg-L-Cys(1)-OH
- (4R,7S,13S,16R)-16-{2-[(2S)-6-アミノ-2-({4-[(5-フルオロ-2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-イル)メチル]-3-ニトロフェニル}ホルムアミド)ヘキサンアミド]アセトアミド}-7-(3-カルバムイミドアミドプロピル)-13-(カルバモイルメチル)-6,9,12,15-テトラオキソ-1,2-ジチア-5,8,11,14-テトラアザシクロヘプタデカン-4-カルボン酸
- (4R,7S,13S,16R)-16-{2-[(2S)-6-amino-2-({4-[(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]-3-nitrophenyl}formamido)hexanamido]acetamido}-7-(3-carbamimidamidopropyl)-13-(carbamoylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxylic acid
- N2-[3-Nitro-4-[(5-fluorouracil-1-yl)methyl]benzoyl]-L-Lys-Gly-L-Cys(1)-L-Asn-Gly-L-Arg-L-Cys(1)-OH ester
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