sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one

C10H12BrN5NaO7P — CID 16760059

About sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one

sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one (PubChem CID 16760059) has the molecular formula C10H12BrN5NaO7P and a molecular weight of 448.10 g/mol. Its IUPAC name is sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one.

Molecular Properties

• Compound Name: sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one
• PubChem CID: 16760059
• Molecular Formula: C10H12BrN5NaO7P
• Molecular Weight: 448.10 g/mol
• Exact Mass: 446.96
• IUPAC Name: sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one
• SMILES: NC1=NC2C(N=C(Br)N2[C@@H]2O[C@H]3COP(=O)([O-])O[C@@H]3[C@@H]2O)C(=O)N1.[Na+]
• InChI: InChI=1S/C10H13BrN5O7P.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5;/h2-6,8,17H,1H2,(H,19,20)(H3,12,14,15,18);/q;+1/p-1/t2-,3?,4-,5-,6?,8+;/m0./s1
• InChIKey: FYOSRJFIZSYYDJ-UCJHTWEESA-M
• XLogP: -5.83
• TPSA: 171.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.10
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one?

The IUPAC name of sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one (CID 16760059) is sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one.

What is the SMILES notation for sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one?

The canonical SMILES for sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one is NC1=NC2C(N=C(Br)N2[C@@H]2O[C@H]3COP(=O)([O-])O[C@@H]3[C@@H]2O)C(=O)N1.[Na+].

What is the InChIKey of sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one?

The InChIKey is FYOSRJFIZSYYDJ-UCJHTWEESA-M. The full InChI is InChI=1S/C10H13BrN5O7P.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5;/h2-6,8,17H,1H2,(H,19,20)(H3,12,14,15,18);/q;+1/p-1/t2-,3?,4-,5-,6?,8+;/m0./s1.

What are the key properties of sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one?

sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one has a molecular weight of 448.10 g/mol, XLogP of -5.83, 1 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 9-[(4aS,6R,7S,7aR)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 16760059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).