2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

C17H16F2N5O7P — CID 137062028

About 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 137062028) has the molecular formula C17H16F2N5O7P and a molecular weight of 471.31 g/mol. Its IUPAC name is 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 137062028
• Molecular Formula: C17H16F2N5O7P
• Molecular Weight: 471.31 g/mol
• Exact Mass: 471.08
• IUPAC Name: 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2OC(COP3(=O)OCc4ccccc4O3)C(O)C2(F)F)c(=O)[nH]1
• InChI: InChI=1S/C17H16F2N5O7P/c18-17(19)12(25)10(6-29-32(27)28-5-8-3-1-2-4-9(8)31-32)30-15(17)24-7-21-11-13(24)22-16(20)23-14(11)26/h1-4,7,10,12,15,25H,5-6H2,(H3,20,22,23,26)
• InChIKey: YEIKCTRCYQMKJF-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.31
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
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-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 137062028) is 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC(COP3(=O)OCc4ccccc4O3)C(O)C2(F)F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The InChIKey is YEIKCTRCYQMKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N5O7P/c18-17(19)12(25)10(6-29-32(27)28-5-8-3-1-2-4-9(8)31-32)30-15(17)24-7-21-11-13(24)22-16(20)23-14(11)26/h1-4,7,10,12,15,25H,5-6H2,(H3,20,22,23,26).

What are the key properties of 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 471.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137062028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).