CAS 22140-20-1 | [(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate | CAS Number 22140-20-1

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22140-20-1 | [(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

CAS No: 22140-20-1 Catalog No: AG003AQV MDL No:

Product Description

Catalog Number:

AG003AQV

Chemical Name:

[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

CAS Number:

22140-20-1

Molecular Formula:

C11H16N5O7PS

Molecular Weight:

393.3128

IUPAC Name:

[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

InChI:

InChI=1S/C11H16N5O7PS/c1-25-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

InChI Key:

XVTFTCNRRAQHEQ-KQYNXXCUSA-N

SMILES:

CSc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O

Properties

Complexity:

529

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

393.051g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

393.311g/mol

Monoisotopic Mass:

393.051g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

211A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-2.7

Literature

Title	Journal
A novel insulin secretagogue based on a dinucleoside polyphosphate scaffold.	Journal of medicinal chemistry 20100325
Pharmacological characterization of the human P2Y13 receptor.	Molecular pharmacology 20030701
Adenine nucleotide analogues locked in a Northern methanocarba conformation: enhanced stability and potency as P2Y(1) receptor agonists.	Journal of medicinal chemistry 20020509
Molecular cloning of the platelet P2T(AC) ADP receptor: pharmacological comparison with another ADP receptor, the P2Y(1) receptor.	Molecular pharmacology 20010901