[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate

C20H28N9O12P — CID 144545341

About [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate (PubChem CID 144545341) has the molecular formula C20H28N9O12P and a molecular weight of 617.47 g/mol. Its IUPAC name is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
• PubChem CID: 144545341
• Molecular Formula: C20H28N9O12P
• Molecular Weight: 617.47 g/mol
• Exact Mass: 617.16
• IUPAC Name: [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
• SMILES: COC1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OC)C2O)[C@@H](CO)O[C@H]1n1cnc(N)nc1=O
• InChI: InChI=1S/C20H28N9O12P/c1-36-12-10(31)8(40-16(12)28-5-23-9-14(28)25-19(22)26-15(9)32)4-38-42(34,35)41-11-7(3-30)39-17(13(11)37-2)29-6-24-18(21)27-20(29)33/h5-8,10-13,16-17,30-31H,3-4H2,1-2H3,(H,34,35)(H2,21,27,33)(H3,22,25,26,32)/t7-,8-,10?,11?,12?,13?,16-,17-/m1/s1
• InChIKey: DPVYBQSRVGVRNM-LINPEGASSA-N
• XLogP: -3.38
• TPSA: 296.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.47
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate (CID 144545341) is [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate.

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

The canonical SMILES for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate is COC1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OC)C2O)[C@@H](CO)O[C@H]1n1cnc(N)nc1=O.

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

The InChIKey is DPVYBQSRVGVRNM-LINPEGASSA-N. The full InChI is InChI=1S/C20H28N9O12P/c1-36-12-10(31)8(40-16(12)28-5-23-9-14(28)25-19(22)26-15(9)32)4-38-42(34,35)41-11-7(3-30)39-17(13(11)37-2)29-6-24-18(21)27-20(29)33/h5-8,10-13,16-17,30-31H,3-4H2,1-2H3,(H,34,35)(H2,21,27,33)(H3,22,25,26,32)/t7-,8-,10?,11?,12?,13?,16-,17-/m1/s1.

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

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate has a molecular weight of 617.47 g/mol, XLogP of -3.38, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 144545341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).