2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one

C15H21N6O8P — CID 118391656

About 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one

2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one (PubChem CID 118391656) has the molecular formula C15H21N6O8P and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one.

Molecular Properties

• Compound Name: 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one
• PubChem CID: 118391656
• Molecular Formula: C15H21N6O8P
• Molecular Weight: 444.34 g/mol
• Exact Mass: 444.12
• IUPAC Name: 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one
• SMILES: CC1NP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(C)(O)[C@H]2OCO)OC1=O
• InChI: InChI=1S/C15H21N6O8P/c1-7-13(23)29-30(25,20-7)27-3-8-10(26-6-22)15(2,24)14(28-8)21-5-19-9-11(16)17-4-18-12(9)21/h4-5,7-8,10,14,22,24H,3,6H2,1-2H3,(H,20,25)(H2,16,17,18)/t7?,8-,10+,14-,15?,30?/m1/s1
• InChIKey: UEJIPJORYRZTKA-GWDYFBTESA-N
• XLogP: -0.95
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.34
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one?

The IUPAC name of 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one (CID 118391656) is 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one.

What is the SMILES notation for 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one?

The canonical SMILES for 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one is CC1NP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(C)(O)[C@H]2OCO)OC1=O.

What is the InChIKey of 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one?

The InChIKey is UEJIPJORYRZTKA-GWDYFBTESA-N. The full InChI is InChI=1S/C15H21N6O8P/c1-7-13(23)29-30(25,20-7)27-3-8-10(26-6-22)15(2,24)14(28-8)21-5-19-9-11(16)17-4-18-12(9)21/h4-5,7-8,10,14,22,24H,3,6H2,1-2H3,(H,20,25)(H2,16,17,18)/t7?,8-,10+,14-,15?,30?/m1/s1.

What are the key properties of 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one?

2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one has a molecular weight of 444.34 g/mol, XLogP of -0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethoxy)-4-methyloxolan-2-yl]methoxy]-4-methyl-2-oxo-1,3,2λ5-oxazaphospholidin-5-one is sourced from PubChem (CID 118391656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).