9-[(2R,4aS,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-ethoxypurin-2-amine

C16H22F2N5O6P — CID 118019501

About 9-[(2R,4aS,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-ethoxypurin-2-amine

9-[(2R,4aS,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-ethoxypurin-2-amine (PubChem CID 118019501) has the molecular formula C16H22F2N5O6P and a molecular weight of 449.35 g/mol. Its IUPAC name is 9-[(2R,4aS,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-ethoxypurin-2-amine.

Molecular Properties

• Compound Name: 9-[(2R,4aS,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-ethoxypurin-2-amine
• PubChem CID: 118019501
• Molecular Formula: C16H22F2N5O6P
• Molecular Weight: 449.35 g/mol
• Exact Mass: 449.13
• IUPAC Name: 9-[(2R,4aS,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-ethoxypurin-2-amine
• SMILES: CCOc1nc(N)nc2c1ncn2C1O[C@]2(F)CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F
• InChI: InChI=1S/C16H22F2N5O6P/c1-5-25-11-9-10(21-14(19)22-11)23(7-20-9)13-15(4,17)12-16(18,27-13)6-26-30(24,29-12)28-8(2)3/h7-8,12-13H,5-6H2,1-4H3,(H2,19,21,22)/t12-,13?,15+,16+,30+/m0/s1
• InChIKey: OHMXRZDNFDWVSQ-PGAQOYPXSA-N
• XLogP: 2.68
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.35
LogP ≤ 5	2.68
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,4aS,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-ethoxypurin-2-amine?

The IUPAC name of 9-[(2R,4aS,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-ethoxypurin-2-amine (CID 118019501) is 9-[(2R,4aS,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-ethoxypurin-2-amine.

What is the SMILES notation for 9-[(2R,4aS,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-ethoxypurin-2-amine?

The canonical SMILES for 9-[(2R,4aS,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-ethoxypurin-2-amine is CCOc1nc(N)nc2c1ncn2C1O[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,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-ethoxypurin-2-amine?

The InChIKey is OHMXRZDNFDWVSQ-PGAQOYPXSA-N. The full InChI is InChI=1S/C16H22F2N5O6P/c1-5-25-11-9-10(21-14(19)22-11)23(7-20-9)13-15(4,17)12-16(18,27-13)6-26-30(24,29-12)28-8(2)3/h7-8,12-13H,5-6H2,1-4H3,(H2,19,21,22)/t12-,13?,15+,16+,30+/m0/s1.

What are the key properties of 9-[(2R,4aS,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-ethoxypurin-2-amine?

9-[(2R,4aS,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-ethoxypurin-2-amine has a molecular weight of 449.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4aS,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-ethoxypurin-2-amine is sourced from PubChem (CID 118019501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).