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Dixanthosine tetraphosphate

CAT: 0013-GTR19280457-02Size: 10 mgDry Ice: NoHazardous: No
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Description
Dixanthosine tetraphosphate is a type of nucleoside metabolite.
CAS Number
59985-20-5
Smiles
O[C@H]1[C@H] (N2C3=C (N=C2) C (=O) NC (=O) N3) O[C@H] (COP (OP (OP (OP (OC[C@H]4O[C@H] ([C@H] (O) [C@@H]4O) N5C6=C (N=C5) C (=O) NC (=O) N6) (=O) O) (=O) O) (=O) O) (=O) O) [C@H]1O
Molecular Formula
C20H26N8O23P4
Molecular Weight
870.36
Notes
For research use only.

Chemical Information

P1,P4-Bis(5'-xanthosyl) tetraphosphate

P(1),P(4)-bis(5'-xanthosyl) tetraphosphate is a purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P1- and P4-positions. It has a role as a mouse metabolite. It is a purine ribonucleoside 5'-tetraphosphate and a xanthosine 5'-phosphate.

CAS Number59985-20-5
PubChem CID440322
IUPAC Name[[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Molecular FormulaC20H26N8O23P4
Molecular Weight870.4
XLogP-9.3
Topological Polar Surface Area447
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count25
Rotatable Bond Count14
Heavy Atom Count55
Formal Charge0
Complexity1640
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=O)NC6=O)O)O)O)O)NC(=O)NC2=O
InChI
InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
InChIKey
PNTZPNDMKHCLNV-MHARETSRSA-N
Chemical Structure
2D Structure
2D structure of P1,P4-Bis(5'-xanthosyl) tetraphosphate
CAS: 59985-20-5
CID: 440322
Formula: C20H26N8O23P4
MW: 870.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight870.4
XLogP3-9.3
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count25
Rotatable Bond Count14
Exact Mass870.00612710
Monoisotopic Mass870.00612710
Topological Polar Surface Area447 Ų
Heavy Atom Count55
Formal Charge0
Complexity1640
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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