9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one

C16H15FN5O6P — CID 174095063

About 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one

9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one (PubChem CID 174095063) has the molecular formula C16H15FN5O6P and a molecular weight of 423.30 g/mol. Its IUPAC name is 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one
• PubChem CID: 174095063
• Molecular Formula: C16H15FN5O6P
• Molecular Weight: 423.30 g/mol
• Exact Mass: 423.07
• IUPAC Name: 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one
• SMILES: Nc1nc2c(nc(-c3ccc(F)cc3)n2[C@@H]2OC3COP(O)O[C@H]3[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C16H15FN5O6P/c17-7-3-1-6(2-4-7)12-19-9-13(20-16(18)21-14(9)24)22(12)15-10(23)11-8(27-15)5-26-29(25)28-11/h1-4,8,10-11,15,23,25H,5H2,(H3,18,20,21,24)/t8?,10-,11+,15+,29?/m0/s1
• InChIKey: XDDYPHROXWDAJB-MAFNNADPSA-N
• XLogP: 0.40
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.30
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one?

The IUPAC name of 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one (CID 174095063) is 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one.

What is the SMILES notation for 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one?

The canonical SMILES for 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one is Nc1nc2c(nc(-c3ccc(F)cc3)n2[C@@H]2OC3COP(O)O[C@H]3[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one?

The InChIKey is XDDYPHROXWDAJB-MAFNNADPSA-N. The full InChI is InChI=1S/C16H15FN5O6P/c17-7-3-1-6(2-4-7)12-19-9-13(20-16(18)21-14(9)24)22(12)15-10(23)11-8(27-15)5-26-29(25)28-11/h1-4,8,10-11,15,23,25H,5H2,(H3,18,20,21,24)/t8?,10-,11+,15+,29?/m0/s1.

What are the key properties of 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one?

9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one has a molecular weight of 423.30 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-fluorophenyl)-1H-purin-6-one is sourced from PubChem (CID 174095063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).