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

C14H14N5O8P — CID 161284402

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

9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one (PubChem CID 161284402) has the molecular formula C14H14N5O8P and a molecular weight of 411.27 g/mol. Its IUPAC name is 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one
• PubChem CID: 161284402
• Molecular Formula: C14H14N5O8P
• Molecular Weight: 411.27 g/mol
• Exact Mass: 411.06
• IUPAC Name: 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one
• SMILES: Nc1nc2c(nc(-c3ccco3)n2[C@@H]2OC3COP(=O)(O)O[C@H]3C2O)c(=O)[nH]1
• InChI: InChI=1S/C14H14N5O8P/c15-14-17-11-7(12(21)18-14)16-10(5-2-1-3-24-5)19(11)13-8(20)9-6(26-13)4-25-28(22,23)27-9/h1-3,6,8-9,13,20H,4H2,(H,22,23)(H3,15,17,18,21)/t6?,8?,9-,13-/m1/s1
• InChIKey: BEMILXVDCVROEB-BQYCJVKSSA-N
• XLogP: -0.26
• TPSA: 187.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.27
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	4
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-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one?

The IUPAC name of 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one (CID 161284402) is 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one.

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

The canonical SMILES for 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one is Nc1nc2c(nc(-c3ccco3)n2[C@@H]2OC3COP(=O)(O)O[C@H]3C2O)c(=O)[nH]1.

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

The InChIKey is BEMILXVDCVROEB-BQYCJVKSSA-N. The full InChI is InChI=1S/C14H14N5O8P/c15-14-17-11-7(12(21)18-14)16-10(5-2-1-3-24-5)19(11)13-8(20)9-6(26-13)4-25-28(22,23)27-9/h1-3,6,8-9,13,20H,4H2,(H,22,23)(H3,15,17,18,21)/t6?,8?,9-,13-/m1/s1.

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

9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one has a molecular weight of 411.27 g/mol, XLogP of -0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one is sourced from PubChem (CID 161284402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).