Chem
J-GLOBAL ID：200907013753126320   Nikkaji number：J379.772D

XA-29

XA-29
Substance type：
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
Molecular formula： C37H58N2NaO9P
Molecular formula furigana： C37-H58-N2-NA-O9-P
Molecular weight： 728.840
InChI： InChI=1S/C37H59N2O9P.Na/c1-21(2)8-7-9-22(3)26-10-11-27-33-28(13-15-37(26,27)6)36(5)14-12-25(16-24(36)17-30(33)41)48-49(44,45)46-20-31-29(40)18-32(47-31)39-19-23(4)34(42)38-35(39)43;/h17,19,21-22,25-33,40-41H,7-16,18,20H2,1-6H3,(H,44,45)(H,38,42,43);/q;+1/p-1/t22-,25+,26-,27+,28+,29+,30+,31-,32-,33+,36+,37-;/m1./s1
InChI key： ABPUZECNOMNGJE-HTARFLRKSA-M
SMILES： CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OP(=O)(O[Na])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Systematic name  (3)：
  • りん酸(7β-ヒドロキシコレスタ-5-エン-3β-イル)(5′-チミジル)(ナトリウム)
  • (1R,3aS,3bS,4R,7S,9aR,9bS,11aR)-4-ヒドロキシ-9a,11a-ジメチル-1-[(2R)-6-メチルヘプタン-2-イル]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-イル [(2R,3S,5R)-3-ヒドロキシ-5-(5-メチル-2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-イル)オキソラン-2-イル]メチル ナトリウム ホスファート
  • (1R,3aS,3bS,4R,7S,9aR,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl sodium phosphate
Other name (2)：
  • XA-29
  • Phosphoric acid (7β-hydroxycholest-5-en-3β-yl)(5′-thymidyl)(sodium) salt
Application (1)：
antitumor drug
Thsaurus map：
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