9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine

C17H23FN5O6P — CID 71451504

About 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine

9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine (PubChem CID 71451504) has the molecular formula C17H23FN5O6P and a molecular weight of 443.37 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine.

Molecular Properties

• Compound Name: 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
• PubChem CID: 71451504
• Molecular Formula: C17H23FN5O6P
• Molecular Weight: 443.37 g/mol
• Exact Mass: 443.14
• IUPAC Name: 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OC3CCCC3)O[C@H]2[C@@]1(C)F
• InChI: InChI=1S/C17H23FN5O6P/c1-17(18)12-10(7-26-30(24,29-12)28-9-5-3-4-6-9)27-15(17)23-8-20-11-13(23)21-16(19)22-14(11)25-2/h8-10,12,15H,3-7H2,1-2H3,(H2,19,21,22)/t10-,12-,15-,17-,30?/m1/s1
• InChIKey: WAJKSHRLIZQLOD-DMQNAQORSA-N
• XLogP: 2.53
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.37
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
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 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine?

The IUPAC name of 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine (CID 71451504) is 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine.

What is the SMILES notation for 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine?

The canonical SMILES for 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine is COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OC3CCCC3)O[C@H]2[C@@]1(C)F.

What is the InChIKey of 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine?

The InChIKey is WAJKSHRLIZQLOD-DMQNAQORSA-N. The full InChI is InChI=1S/C17H23FN5O6P/c1-17(18)12-10(7-26-30(24,29-12)28-9-5-3-4-6-9)27-15(17)23-8-20-11-13(23)21-16(19)22-14(11)25-2/h8-10,12,15H,3-7H2,1-2H3,(H2,19,21,22)/t10-,12-,15-,17-,30?/m1/s1.

What are the key properties of 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine?

9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine has a molecular weight of 443.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine is sourced from PubChem (CID 71451504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).