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Home> Encyclopedia > Hot Product Listed X   > Xanthosine5'-(tetrahydrogen triphosphate)
6253-56-1 structure

Xanthosine5'-(tetrahydrogen triphosphate)

Iupac Name:[[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CAS No.:6253-56-1
Molecular Weight:524.164
Molecular Formula:C10H15N4O15P3 (isomer)
Names and Identifiers
Synonyms

({[({[(2r,3s,4r,5r)-5-(2,6-dihydroxy-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid [[(2r,3s,4r,5r)-5-(2,6-dioxo-3h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate 5'-xtp AC1L972Q C00700 CHEBI:10049 CTK5B5254 o(5')-(tetrahydroxytriphosphoryl)xanthosine SCHEMBL625182 triphopsphoric acid 1-xanthosin-5'-yl ester xanthosine 5'-triphosphate xanthosine 5-triphosphate xanthosine mono(tetrahydrogen triphosphate) xanthosine triphosphate Xanthosine,mono(tetrahydrogen triphosphate) (ester) xanthosine-5'-triphosphate Xanthosine5'-triphosphate (6CI,7CI) XTP

Inchi
InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
InChkey
CAEFEWVYEZABLA-UUOKFMHZSA-N
Canonical Smiles
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O
Isomers Smiles
C1=NC2=C(N1C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC
(=O)NC2=O
Properties
Density
2.75
Boiling Point
1066.6°C at 760 mmHg
Refractive Index
1.916
Flash Point
598.8°C
Computational chemical data
  • Molecular Weight:524.164g/mol
  • Molecular Formula:C10H15N4O15P3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_6.2
  • Exact Mass:523.975
  • Monoisotopic Mass:523.975
  • Complexity:912
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:286A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzvAMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgBgAAAHgAQCCAACBzhlgYFsBfMFxCo QQdxdICAgC0XEKABUAGoVECDWApAyCAeQIgPBSLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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