2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid

C12H12ClFN5O7P — CID 118550416

About 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid

2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid (PubChem CID 118550416) has the molecular formula C12H12ClFN5O7P and a molecular weight of 423.68 g/mol. Its IUPAC name is 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid
• PubChem CID: 118550416
• Molecular Formula: C12H12ClFN5O7P
• Molecular Weight: 423.68 g/mol
• Exact Mass: 423.01
• IUPAC Name: 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCC(=O)O)OC2[C@H]1F
• InChI: InChI=1S/C12H12ClFN5O7P/c13-12-17-9(15)7-10(18-12)19(3-16-7)11-6(14)8-4(25-11)1-23-27(22,26-8)24-2-5(20)21/h3-4,6,8,11H,1-2H2,(H,20,21)(H2,15,17,18)/t4-,6-,8?,11-,27?/m1/s1
• InChIKey: YDQYUNULUVVTLJ-LNRLSTOBSA-N
• XLogP: 0.92
• TPSA: 160.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.68
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
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-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid?

The IUPAC name of 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid (CID 118550416) is 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCC(=O)O)OC2[C@H]1F.

What is the InChIKey of 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid?

The InChIKey is YDQYUNULUVVTLJ-LNRLSTOBSA-N. The full InChI is InChI=1S/C12H12ClFN5O7P/c13-12-17-9(15)7-10(18-12)19(3-16-7)11-6(14)8-4(25-11)1-23-27(22,26-8)24-2-5(20)21/h3-4,6,8,11H,1-2H2,(H,20,21)(H2,15,17,18)/t4-,6-,8?,11-,27?/m1/s1.

What are the key properties of 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid?

2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid has a molecular weight of 423.68 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid is sourced from PubChem (CID 118550416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).