[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid

C22H25N7O10P2S2 — CID 146517292

About [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid

[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid (PubChem CID 146517292) has the molecular formula C22H25N7O10P2S2 and a molecular weight of 673.56 g/mol. Its IUPAC name is [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid
• PubChem CID: 146517292
• Molecular Formula: C22H25N7O10P2S2
• Molecular Weight: 673.56 g/mol
• Exact Mass: 673.06
• IUPAC Name: [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid
• SMILES: Nc1ncnc2c1ncn2[C@H]1CC[C@@H](OP(O)(=S)OC2[C@H](n3cnc4ccccc4c3=O)O[C@H](COP(=O)(O)S)[C@H]2O)O1
• InChI: InChI=1S/C22H25N7O10P2S2/c23-19-16-20(25-8-24-19)28(10-27-16)14-5-6-15(37-14)38-41(34,43)39-18-17(30)13(7-35-40(32,33)42)36-22(18)29-9-26-12-4-2-1-3-11(12)21(29)31/h1-4,8-10,13-15,17-18,22,30H,5-7H2,(H,34,43)(H2,23,24,25)(H2,32,33,42)/t13-,14-,15-,17-,18?,22-,41?/m1/s1
• InChIKey: LVZLNQNQRCYTSP-ITISAVRESA-N
• XLogP: 1.38
• TPSA: 228.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.56
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid?

The IUPAC name of [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid (CID 146517292) is [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid.

What is the SMILES notation for [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid?

The canonical SMILES for [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid is Nc1ncnc2c1ncn2[C@H]1CC[C@@H](OP(O)(=S)OC2[C@H](n3cnc4ccccc4c3=O)O[C@H](COP(=O)(O)S)[C@H]2O)O1.

What is the InChIKey of [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid?

The InChIKey is LVZLNQNQRCYTSP-ITISAVRESA-N. The full InChI is InChI=1S/C22H25N7O10P2S2/c23-19-16-20(25-8-24-19)28(10-27-16)14-5-6-15(37-14)38-41(34,43)39-18-17(30)13(7-35-40(32,33)42)36-22(18)29-9-26-12-4-2-1-3-11(12)21(29)31/h1-4,8-10,13-15,17-18,22,30H,5-7H2,(H,34,43)(H2,23,24,25)(H2,32,33,42)/t13-,14-,15-,17-,18?,22-,41?/m1/s1.

What are the key properties of [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid?

[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid has a molecular weight of 673.56 g/mol, XLogP of 1.38, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-3-hydroxy-5-(4-oxoquinazolin-3-yl)oxolan-2-yl]methoxy-sulfanylphosphinic acid is sourced from PubChem (CID 146517292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).