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

C20H27N6O11P — CID 135506352

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

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135506352) has the molecular formula C20H27N6O11P and a molecular weight of 558.44 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 135506352
• Molecular Formula: C20H27N6O11P
• Molecular Weight: 558.44 g/mol
• Exact Mass: 558.15
• IUPAC Name: [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: CC1CN([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3O)[C@@H](CO)O2)C(=O)NC1=O
• InChI: InChI=1S/C20H27N6O11P/c1-9-4-25(20(31)24-18(9)29)15-3-11(12(5-27)35-15)37-38(32,33)34-6-13-10(28)2-14(36-13)26-8-23-16-17(26)21-7-22-19(16)30/h7-15,27-28H,2-6H2,1H3,(H,32,33)(H,21,22,30)(H,24,29,31)/t9?,10-,11-,12+,13+,14+,15+/m0/s1
• InChIKey: HHOSUFLXFXCRLR-OUYFSLFYSA-N
• XLogP: -1.43
• TPSA: 227.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 135506352) is [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is CC1CN([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)C[C@@H]3O)[C@@H](CO)O2)C(=O)NC1=O.

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

The InChIKey is HHOSUFLXFXCRLR-OUYFSLFYSA-N. The full InChI is InChI=1S/C20H27N6O11P/c1-9-4-25(20(31)24-18(9)29)15-3-11(12(5-27)35-15)37-38(32,33)34-6-13-10(28)2-14(36-13)26-8-23-16-17(26)21-7-22-19(16)30/h7-15,27-28H,2-6H2,1H3,(H,32,33)(H,21,22,30)(H,24,29,31)/t9?,10-,11-,12+,13+,14+,15+/m0/s1.

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

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 558.44 g/mol, XLogP of -1.43, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135506352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).