[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium

C15H24N5O9P2S2+ — CID 176838032

About [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium

[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium (PubChem CID 176838032) has the molecular formula C15H24N5O9P2S2+ and a molecular weight of 544.47 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
• PubChem CID: 176838032
• Molecular Formula: C15H24N5O9P2S2+
• Molecular Weight: 544.47 g/mol
• Exact Mass: 544.05
• IUPAC Name: [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
• SMILES: CC(C)(C)SSCO[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[P+](=O)O
• InChI: InChI=1S/C15H23N5O9P2S2/c1-15(2,3)33-32-7-26-8-4-10(28-9(8)5-27-31(24,25)29-30(22)23)20-6-17-11-12(20)18-14(16)19-13(11)21/h6,8-10H,4-5,7H2,1-3H3,(H4-,16,18,19,21,22,23,24,25)/p+1/t8-,9-,10-/m1/s1
• InChIKey: MVZROPHORZHYRM-OPRDCNLKSA-O
• XLogP: 2.30
• TPSA: 201.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.47
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium (CID 176838032) is [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium is CC(C)(C)SSCO[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[P+](=O)O.

What is the InChIKey of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

The InChIKey is MVZROPHORZHYRM-OPRDCNLKSA-O. The full InChI is InChI=1S/C15H23N5O9P2S2/c1-15(2,3)33-32-7-26-8-4-10(28-9(8)5-27-31(24,25)29-30(22)23)20-6-17-11-12(20)18-14(16)19-13(11)21/h6,8-10H,4-5,7H2,1-3H3,(H4-,16,18,19,21,22,23,24,25)/p+1/t8-,9-,10-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium has a molecular weight of 544.47 g/mol, XLogP of 2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 176838032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).