9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine

C36H38F2N5O7P — CID 90251495

About 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine

9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine (PubChem CID 90251495) has the molecular formula C36H38F2N5O7P and a molecular weight of 721.70 g/mol. Its IUPAC name is 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine.

Molecular Properties

• Compound Name: 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine
• PubChem CID: 90251495
• Molecular Formula: C36H38F2N5O7P
• Molecular Weight: 721.70 g/mol
• Exact Mass: 721.25
• IUPAC Name: 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine
• SMILES: CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F
• InChI: InChI=1S/C36H38F2N5O7P/c1-6-46-30-28-29(43(22-39-28)32-34(4,37)31-35(38,48-32)21-47-51(44,50-31)49-23(2)3)40-33(41-30)42-36(24-13-9-7-10-14-24,25-15-11-8-12-16-25)26-17-19-27(45-5)20-18-26/h7-20,22-23,31-32H,6,21H2,1-5H3,(H,40,41,42)/t31-,32+,34+,35+,51+/m0/s1
• InChIKey: HSOITXKCMIVQDW-FNNRXPQOSA-N
• XLogP: 7.51
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.70
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine?

The IUPAC name of 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine (CID 90251495) is 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine.

What is the SMILES notation for 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine?

The canonical SMILES for 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine is CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F.

What is the InChIKey of 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine?

The InChIKey is HSOITXKCMIVQDW-FNNRXPQOSA-N. The full InChI is InChI=1S/C36H38F2N5O7P/c1-6-46-30-28-29(43(22-39-28)32-34(4,37)31-35(38,48-32)21-47-51(44,50-31)49-23(2)3)40-33(41-30)42-36(24-13-9-7-10-14-24,25-15-11-8-12-16-25)26-17-19-27(45-5)20-18-26/h7-20,22-23,31-32H,6,21H2,1-5H3,(H,40,41,42)/t31-,32+,34+,35+,51+/m0/s1.

What are the key properties of 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine?

9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine has a molecular weight of 721.70 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine is sourced from PubChem (CID 90251495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).