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

C18H24FN6O5P — CID 45102569

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

9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine (PubChem CID 45102569) has the molecular formula C18H24FN6O5P and a molecular weight of 454.40 g/mol. Its IUPAC name is 9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine.

Molecular Properties

• Compound Name: 9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
• PubChem CID: 45102569
• Molecular Formula: C18H24FN6O5P
• Molecular Weight: 454.40 g/mol
• Exact Mass: 454.15
• IUPAC Name: 9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
• SMILES: C[C@@]1(F)[C@@H]2O[P@](=O)(OCC3CC3)OC[C@H]2O[C@H]1n1cnc2c(N3CCC3)nc(N)nc21
• InChI: InChI=1S/C18H24FN6O5P/c1-18(19)13-11(8-28-31(26,30-13)27-7-10-3-4-10)29-16(18)25-9-21-12-14(24-5-2-6-24)22-17(20)23-15(12)25/h9-11,13,16H,2-8H2,1H3,(H2,20,22,23)/t11-,13-,16-,18-,31-/m1/s1
• InChIKey: BDXOBVLKGLMZSM-MDALUCBDSA-N
• XLogP: 2.19
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	2.19
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-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine?

The IUPAC name of 9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine (CID 45102569) is 9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine.

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

The canonical SMILES for 9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine is C[C@@]1(F)[C@@H]2O[P@](=O)(OCC3CC3)OC[C@H]2O[C@H]1n1cnc2c(N3CCC3)nc(N)nc21.

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

The InChIKey is BDXOBVLKGLMZSM-MDALUCBDSA-N. The full InChI is InChI=1S/C18H24FN6O5P/c1-18(19)13-11(8-28-31(26,30-13)27-7-10-3-4-10)29-16(18)25-9-21-12-14(24-5-2-6-24)22-17(20)23-15(12)25/h9-11,13,16H,2-8H2,1H3,(H2,20,22,23)/t11-,13-,16-,18-,31-/m1/s1.

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

9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine has a molecular weight of 454.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine is sourced from PubChem (CID 45102569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).