sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione

C10H11N5NaO6PS — CID 90678058

About sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione

sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione (PubChem CID 90678058) has the molecular formula C10H11N5NaO6PS and a molecular weight of 383.26 g/mol. Its IUPAC name is sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione.

Molecular Properties

• Compound Name: sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione
• PubChem CID: 90678058
• Molecular Formula: C10H11N5NaO6PS
• Molecular Weight: 383.26 g/mol
• Exact Mass: 383.01
• IUPAC Name: sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione
• SMILES: Nc1ncnc2c1[nH]c(=S)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
• InChI: InChI=1S/C10H12N5O6PS.Na/c11-7-4-8(13-2-12-7)15(10(23)14-4)9-5(16)6-3(20-9)1-19-22(17,18)21-6;/h2-3,5-6,9,16H,1H2,(H,14,23)(H,17,18)(H2,11,12,13);/q;+1/p-1/t3-,5-,6-,9-;/m1./s1
• InChIKey: LUCNESJXIZBGIK-GWTDSMLYSA-M
• XLogP: -3.78
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.26
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione (CID 90678058) is sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione.

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

The canonical SMILES for sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione is Nc1ncnc2c1[nH]c(=S)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+].

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

The InChIKey is LUCNESJXIZBGIK-GWTDSMLYSA-M. The full InChI is InChI=1S/C10H12N5O6PS.Na/c11-7-4-8(13-2-12-7)15(10(23)14-4)9-5(16)6-3(20-9)1-19-22(17,18)21-6;/h2-3,5-6,9,16H,1H2,(H,14,23)(H,17,18)(H2,11,12,13);/q;+1/p-1/t3-,5-,6-,9-;/m1./s1.

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

sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione has a molecular weight of 383.26 g/mol, XLogP of -3.78, 1 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione is sourced from PubChem (CID 90678058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).