[(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C22H25N10O11P — CID 137132572

About [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 137132572) has the molecular formula C22H25N10O11P and a molecular weight of 636.48 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 137132572
• Molecular Formula: C22H25N10O11P
• Molecular Weight: 636.48 g/mol
• Exact Mass: 636.14
• IUPAC Name: [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: C#C[C@]1(COP(=O)(O)O[C@H]2C(O)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C22H25N10O11P/c1-2-22(14(36)12(35)19(42-22)31-6-27-9-15(23)25-5-26-16(9)31)4-40-44(38,39)43-13-11(34)8(3-33)41-20(13)32-7-28-10-17(32)29-21(24)30-18(10)37/h1,5-8,11-14,19-20,33-36H,3-4H2,(H,38,39)(H2,23,25,26)(H3,24,29,30,37)/t8-,11?,12+,13+,14?,19-,20-,22-/m1/s1
• InChIKey: PXLFFRGZLIARDC-KNPCUWLQSA-N
• XLogP: -3.50
• TPSA: 314.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.48
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 137132572) is [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is C#C[C@]1(COP(=O)(O)O[C@H]2C(O)[C@@H](CO)O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O.

What is the InChIKey of [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is PXLFFRGZLIARDC-KNPCUWLQSA-N. The full InChI is InChI=1S/C22H25N10O11P/c1-2-22(14(36)12(35)19(42-22)31-6-27-9-15(23)25-5-26-16(9)31)4-40-44(38,39)43-13-11(34)8(3-33)41-20(13)32-7-28-10-17(32)29-21(24)30-18(10)37/h1,5-8,11-14,19-20,33-36H,3-4H2,(H,38,39)(H2,23,25,26)(H3,24,29,30,37)/t8-,11?,12+,13+,14?,19-,20-,22-/m1/s1.

What are the key properties of [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 636.48 g/mol, XLogP of -3.50, 8 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 137132572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).