[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

C15H25N6O7P — CID 69477613

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 69477613) has the molecular formula C15H25N6O7P and a molecular weight of 432.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 69477613
• Molecular Formula: C15H25N6O7P
• Molecular Weight: 432.37 g/mol
• Exact Mass: 432.15
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H25N6O7P/c1-21(2,3)4-5-26-29(24,25)27-6-9-11(22)12(23)15(28-9)20-8-19-10-13(16)17-7-18-14(10)20/h7-9,11-12,15,22-23H,4-6H2,1-3H3,(H2-,16,17,18,24,25)/t9-,11-,12-,15-/m1/s1
• InChIKey: YRWLALOXFZERNQ-SDBHATRESA-N
• XLogP: -1.76
• TPSA: 177.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.37
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate (CID 69477613) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YRWLALOXFZERNQ-SDBHATRESA-N. The full InChI is InChI=1S/C15H25N6O7P/c1-21(2,3)4-5-26-29(24,25)27-6-9-11(22)12(23)15(28-9)20-8-19-10-13(16)17-7-18-14(10)20/h7-9,11-12,15,22-23H,4-6H2,1-3H3,(H2-,16,17,18,24,25)/t9-,11-,12-,15-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 432.37 g/mol, XLogP of -1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 69477613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).