[1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid

C13H19N6O8P — CID 123723936

About [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid

[1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid (PubChem CID 123723936) has the molecular formula C13H19N6O8P and a molecular weight of 418.30 g/mol. Its IUPAC name is [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid
• PubChem CID: 123723936
• Molecular Formula: C13H19N6O8P
• Molecular Weight: 418.30 g/mol
• Exact Mass: 418.10
• IUPAC Name: [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid
• SMILES: CC1C(O)C(COC(C(=O)NO)P(=O)(O)O)OC1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C13H19N6O8P/c1-5-8(20)6(2-26-13(11(21)18-22)28(23,24)25)27-12(5)19-4-17-7-9(14)15-3-16-10(7)19/h3-6,8,12-13,20,22H,2H2,1H3,(H,18,21)(H2,14,15,16)(H2,23,24,25)
• InChIKey: GADKCAPGGSQPPI-UHFFFAOYSA-N
• XLogP: -1.67
• TPSA: 215.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	418.30
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid (CID 123723936) is [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid is CC1C(O)C(COC(C(=O)NO)P(=O)(O)O)OC1n1cnc2c(N)ncnc21.

What is the InChIKey of [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid?

The InChIKey is GADKCAPGGSQPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N6O8P/c1-5-8(20)6(2-26-13(11(21)18-22)28(23,24)25)27-12(5)19-4-17-7-9(14)15-3-16-10(7)19/h3-6,8,12-13,20,22H,2H2,1H3,(H,18,21)(H2,14,15,16)(H2,23,24,25).

What are the key properties of [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid?

[1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid has a molecular weight of 418.30 g/mol, XLogP of -1.67, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]-2-(hydroxyamino)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 123723936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).