19666-76-3 Purity
98%
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Specification
The molecular formula is C20H30N5O12P.
The synonyms are Tpt ammonium salt, 1969-54-6, azane;[(3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate, MFCD00058222.
The molecular weight is 563.5 g/mol.
It was created on September 21, 2015, and last modified on December 30, 2023.
The IUPAC Name is azane;[(3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.
The InChI is InChI=1S/C20H27N4O12P.H3N/c1-9-5-23(19(29)21-17(9)27)15-3-11(26)14(35-15)8-33-37(31,32)36-12-4-16(34-13(12)7-25)24-6-10(2)18(28)22-20(24)30;/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,31,32)(H,21,27,29)(H,22,28,30);1H3/t11-,12-,13+,14?,15+,16+;/m0./s1.
The InChIKey is TUUIEHHWVRHMDA-HOXVELFZSA-N.
The Canonical SMILES is CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3CO)N4C=C(C(=O)NC4=O)C)O.N.
It has 6 hydrogen bond donor counts.
It has 13 hydrogen bond acceptor counts.