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Substance Name: 5'-Thymidylic acid, 3'-(5-((4-(diethylamino)butyl)diethylammonio)pentanoate), hydroxide, inner salt, hydrate (1:3)
RN: 101010-99-5
InChIKey: BIZJUMFDLOEDFN-RBZQAINGSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C27-H49-N4-O9-P.3H2O

Molecular Weight

  • 604.6771
 
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Names and Synonyms

  • 5'-Thymidylic acid, 3'-(5-((4-(diethylamino)butyl)diethylammonio)pentanoate), hydroxide, inner salt, hydrate (1:3)

Registry Numbers

CAS Registry Number

  • 101010-99-5

System Generated Number

  • 0101010995

Molecular Formulas

Molecular Formula

  • C27-H49-N4-O9-P.3H2O

Molecular Formula Fragments

  • C27-H49-N4-O9-P
  • COMPONENT
  • H2O

Structure Descriptors

InChI

1S/C27H49N4O9P/c1-6-29(7-2)15-11-13-17-31(8-3,9-4)16-12-10-14-25(32)40-22-18-24(39-23(22)20-38-41(35,36)37)30-19-21(5)26(33)28-27(30)34/h19,22-24H,6-18,20H2,1-5H3,(H2-,28,33,34,35,36,37)/t22-,23+,24+/m0/s1

InChIKey

BIZJUMFDLOEDFN-RBZQAINGSA-N

Smiles

CCN(CC)CCCC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)[O-])n2cc(c(=O)[nH]c2=O)C