[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine

C22H40N6O7P+ — CID 137169167

About [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine (PubChem CID 137169167) has the molecular formula C22H40N6O7P+ and a molecular weight of 531.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine
• PubChem CID: 137169167
• Molecular Formula: C22H40N6O7P+
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.27
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine
• SMILES: CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](CO[P+](=O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CCN(CC)CC
• InChI: InChI=1S/C16H24N5O7P.C6H15N/c1-7(2)26-11-9(5-25-29(23)24)28-15(12(11)27-8(3)4)21-6-18-10-13(21)19-16(17)20-14(10)22;1-4-7(5-2)6-3/h6-9,11-12,15H,5H2,1-4H3,(H3-,17,19,20,22,23,24);4-6H2,1-3H3/p+1/t9-,11-,12-,15-;/m1./s1
• InChIKey: NZSVCVQUSIQTDO-DNBRLMRSSA-O
• XLogP: 2.20
• TPSA: 167.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
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 [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine (CID 137169167) is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine is CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](CO[P+](=O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CCN(CC)CC.

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine?

The InChIKey is NZSVCVQUSIQTDO-DNBRLMRSSA-O. The full InChI is InChI=1S/C16H24N5O7P.C6H15N/c1-7(2)26-11-9(5-25-29(23)24)28-15(12(11)27-8(3)4)21-6-18-10-13(21)19-16(17)20-14(10)22;1-4-7(5-2)6-3/h6-9,11-12,15H,5H2,1-4H3,(H3-,17,19,20,22,23,24);4-6H2,1-3H3/p+1/t9-,11-,12-,15-;/m1./s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine?

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine has a molecular weight of 531.57 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine is sourced from PubChem (CID 137169167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).