[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid

C12H15ClN5O8P — CID 146474585

About [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid

[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid (PubChem CID 146474585) has the molecular formula C12H15ClN5O8P and a molecular weight of 423.71 g/mol. Its IUPAC name is [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
• PubChem CID: 146474585
• Molecular Formula: C12H15ClN5O8P
• Molecular Weight: 423.71 g/mol
• Exact Mass: 423.03
• IUPAC Name: [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2C1OC(COC(=O)CP(=O)(O)O)C(O)C1O
• InChI: InChI=1S/C12H15ClN5O8P/c13-12-16-9(14)6-10(17-12)18(3-15-6)11-8(21)7(20)4(26-11)1-25-5(19)2-27(22,23)24/h3-4,7-8,11,20-21H,1-2H2,(H2,14,16,17)(H2,22,23,24)
• InChIKey: MQANPSBBDRHOFO-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 203.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.71
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

The IUPAC name of [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid (CID 146474585) is [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

The canonical SMILES for [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid is Nc1nc(Cl)nc2c1ncn2C1OC(COC(=O)CP(=O)(O)O)C(O)C1O.

What is the InChIKey of [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

The InChIKey is MQANPSBBDRHOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN5O8P/c13-12-16-9(14)6-10(17-12)18(3-15-6)11-8(21)7(20)4(26-11)1-25-5(19)2-27(22,23)24/h3-4,7-8,11,20-21H,1-2H2,(H2,14,16,17)(H2,22,23,24).

What are the key properties of [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid has a molecular weight of 423.71 g/mol, XLogP of -1.60, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 146474585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).