9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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

C20H28FN6O5P — CID 45102496

About 9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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 45102496) has the molecular formula C20H28FN6O5P and a molecular weight of 482.45 g/mol. Its IUPAC name is 9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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: 45102496
• Molecular Formula: C20H28FN6O5P
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.18
• IUPAC Name: 9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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)(OC3CCCCC3)OC[C@H]2O[C@H]1n1cnc2c(N3CCC3)nc(N)nc21
• InChI: InChI=1S/C20H28FN6O5P/c1-20(21)15-13(10-29-33(28,32-15)31-12-6-3-2-4-7-12)30-18(20)27-11-23-14-16(26-8-5-9-26)24-19(22)25-17(14)27/h11-13,15,18H,2-10H2,1H3,(H2,22,24,25)/t13-,15-,18-,20-,33+/m1/s1
• InChIKey: ZOGOJHJJFGIINU-KYBIACOESA-N
• XLogP: 3.12
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	3.12
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-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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 45102496) is 9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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)(OC3CCCCC3)OC[C@H]2O[C@H]1n1cnc2c(N3CCC3)nc(N)nc21.

What is the InChIKey of 9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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 ZOGOJHJJFGIINU-KYBIACOESA-N. The full InChI is InChI=1S/C20H28FN6O5P/c1-20(21)15-13(10-29-33(28,32-15)31-12-6-3-2-4-7-12)30-18(20)27-11-23-14-16(26-8-5-9-26)24-19(22)25-17(14)27/h11-13,15,18H,2-10H2,1H3,(H2,22,24,25)/t13-,15-,18-,20-,33+/m1/s1.

What are the key properties of 9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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 482.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-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 45102496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).