sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

C10H11N5NaO5PS — CID 56846238

About sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol (PubChem CID 56846238) has the molecular formula C10H11N5NaO5PS and a molecular weight of 367.26 g/mol. Its IUPAC name is sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol.

Molecular Properties

• Compound Name: sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
• PubChem CID: 56846238
• Molecular Formula: C10H11N5NaO5PS
• Molecular Weight: 367.26 g/mol
• Exact Mass: 367.01
• IUPAC Name: sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OP([O-])(=S)O[C@@H]21.[Na+]
• InChI: InChI=1S/C10H12N5O5PS.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)18-10)19-21(17,22)20-7;/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13);/q;+1/p-1/t4-,6+,7+,10-,21?;/m1./s1
• InChIKey: PYTONXYLIVXPKO-VVNZVHIGSA-M
• XLogP: -4.33
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.26
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	2
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 sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?

The IUPAC name of sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol (CID 56846238) is sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol.

What is the SMILES notation for sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?

The canonical SMILES for sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OP([O-])(=S)O[C@@H]21.[Na+].

What is the InChIKey of sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?

The InChIKey is PYTONXYLIVXPKO-VVNZVHIGSA-M. The full InChI is InChI=1S/C10H12N5O5PS.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)18-10)19-21(17,22)20-7;/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13);/q;+1/p-1/t4-,6+,7+,10-,21?;/m1./s1.

What are the key properties of sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol?

sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol has a molecular weight of 367.26 g/mol, XLogP of -4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol is sourced from PubChem (CID 56846238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).