[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate

C12H19N6O6P — CID 172744388

About [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate

[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate (PubChem CID 172744388) has the molecular formula C12H19N6O6P and a molecular weight of 374.29 g/mol. Its IUPAC name is [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate
• PubChem CID: 172744388
• Molecular Formula: C12H19N6O6P
• Molecular Weight: 374.29 g/mol
• Exact Mass: 374.11
• IUPAC Name: [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate
• SMILES: CN1C[C@@H](COP(=O)([O-])O)O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C1
• InChI: InChI=1S/C12H19N6O6P/c1-16-3-7(5-23-25(20,21)22)24-8(4-16)18-6-17(2)9-10(18)14-12(13)15-11(9)19/h6-8H,3-5H2,1-2H3,(H4-,13,14,15,19,20,21,22)/t7-,8+/m0/s1
• InChIKey: JNGQNSQIOPVFPX-JGVFFNPUSA-N
• XLogP: -2.56
• TPSA: 162.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.29
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate (CID 172744388) is [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate is CN1C[C@@H](COP(=O)([O-])O)O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C1.

What is the InChIKey of [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate?

The InChIKey is JNGQNSQIOPVFPX-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H19N6O6P/c1-16-3-7(5-23-25(20,21)22)24-8(4-16)18-6-17(2)9-10(18)14-12(13)15-11(9)19/h6-8H,3-5H2,1-2H3,(H4-,13,14,15,19,20,21,22)/t7-,8+/m0/s1.

What are the key properties of [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate?

[(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate has a molecular weight of 374.29 g/mol, XLogP of -2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6R)-6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-methylmorpholin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 172744388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).