9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one

C20H27N8O9P — CID 136932837

About 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one

9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one (PubChem CID 136932837) has the molecular formula C20H27N8O9P and a molecular weight of 554.46 g/mol. Its IUPAC name is 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 136932837
• Molecular Formula: C20H27N8O9P
• Molecular Weight: 554.46 g/mol
• Exact Mass: 554.16
• IUPAC Name: 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(C)(=O)O[C@@H]3C[C@H](n4cnc(N)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C20H27N8O9P/c1-9-24-17-16(18(31)25-9)22-7-27(17)14-3-10(30)13(36-14)6-34-38(2,33)37-11-4-15(35-12(11)5-29)28-8-23-19(21)26-20(28)32/h7-8,10-15,29-30H,3-6H2,1-2H3,(H2,21,26,32)(H,24,25,31)/t10-,11-,12-,13-,14-,15-,38?/m1/s1
• InChIKey: VQYXMHUQRBRURG-REVWTIFISA-N
• XLogP: -1.18
• TPSA: 231.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one (CID 136932837) is 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(C)(=O)O[C@@H]3C[C@H](n4cnc(N)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]1.

What is the InChIKey of 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one?

The InChIKey is VQYXMHUQRBRURG-REVWTIFISA-N. The full InChI is InChI=1S/C20H27N8O9P/c1-9-24-17-16(18(31)25-9)22-7-27(17)14-3-10(30)13(36-14)6-34-38(2,33)37-11-4-15(35-12(11)5-29)28-8-23-19(21)26-20(28)32/h7-8,10-15,29-30H,3-6H2,1-2H3,(H2,21,26,32)(H,24,25,31)/t10-,11-,12-,13-,14-,15-,38?/m1/s1.

What are the key properties of 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one?

9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one has a molecular weight of 554.46 g/mol, XLogP of -1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 136932837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).