[1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid

C17H27N6O8P — CID 123137134

About [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid

[1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid (PubChem CID 123137134) has the molecular formula C17H27N6O8P and a molecular weight of 474.41 g/mol. Its IUPAC name is [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
• PubChem CID: 123137134
• Molecular Formula: C17H27N6O8P
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.16
• IUPAC Name: [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
• SMILES: CC(C)(C)OC(=O)C(OCC1CC(O)C(n2cnc3c(N)nc(CN)nc32)O1)P(=O)(O)O
• InChI: InChI=1S/C17H27N6O8P/c1-17(2,3)31-15(25)16(32(26,27)28)29-6-8-4-9(24)14(30-8)23-7-20-11-12(19)21-10(5-18)22-13(11)23/h7-9,14,16,24H,4-6,18H2,1-3H3,(H2,19,21,22)(H2,26,27,28)
• InChIKey: JRFUKDOMRPSFSF-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 218.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid (CID 123137134) is [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid is CC(C)(C)OC(=O)C(OCC1CC(O)C(n2cnc3c(N)nc(CN)nc32)O1)P(=O)(O)O.

What is the InChIKey of [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid?

The InChIKey is JRFUKDOMRPSFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N6O8P/c1-17(2,3)31-15(25)16(32(26,27)28)29-6-8-4-9(24)14(30-8)23-7-20-11-12(19)21-10(5-18)22-13(11)23/h7-9,14,16,24H,4-6,18H2,1-3H3,(H2,19,21,22)(H2,26,27,28).

What are the key properties of [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid?

[1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid has a molecular weight of 474.41 g/mol, XLogP of -0.62, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 123137134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).