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101011-00-1 | 5'-Thymidylic acid, 3'-[5-[diethyl[2-(triethylammonio)ethyl]ammonio]pentanoate], bis(inner salt) (9CI)
CAS No: 101011-00-1 Catalog No: AG0003IC MDL No:
Product Description
Catalog Number:
AG0003IC
Chemical Name:
5'-Thymidylic acid, 3'-[5-[diethyl[2-(triethylammonio)ethyl]ammonio]pentanoate], bis(inner salt) (9CI)
CAS Number:
101011-00-1
IUPAC Name:
[(2R,3S,5R)-3-[5-[diethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]pentanoyloxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
InChI:
InChI=1S/C27H49N4O9P/c1-7-30(8-2,9-3)16-17-31(10-4,11-5)15-13-12-14-25(32)40-22-18-24(39-23(22)20-38-41(35,36)37)29-19-21(6)26(33)28-27(29)34/h19,22-24H,7-18,20H2,1-6H3,(H-2,28,33,34,35,36,37)/t22-,23+,24+/m0/s1
InChI Key:
JJEDGFIYWWCVMY-RBZQAINGSA-N
Properties
Complexity:
958
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
604.324g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
604.682g/mol
Monoisotopic Mass:
604.324g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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