2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one

C13H20N5O6+ — CID 135590523

About 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one

2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one (PubChem CID 135590523) has the molecular formula C13H20N5O6+ and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one
• PubChem CID: 135590523
• Molecular Formula: C13H20N5O6+
• Molecular Weight: 342.33 g/mol
• Exact Mass: 342.14
• IUPAC Name: 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one
• SMILES: CC(CO)n1c[n+](C2O[C@@H](CO)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C13H19N5O6/c1-5(2-19)17-4-18(10-7(17)11(23)16-13(14)15-10)12-9(22)8(21)6(3-20)24-12/h4-6,8-9,12,19-22H,2-3H2,1H3,(H2-,14,15,16,23)/p+1/t5?,6-,8-,9-,12?/m0/s1
• InChIKey: PLEPQLPCEOZHHW-OEBHZCHHSA-O
• XLogP: -3.24
• TPSA: 170.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.33
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one?

The IUPAC name of 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one (CID 135590523) is 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one.

What is the SMILES notation for 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one?

The canonical SMILES for 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one is CC(CO)n1c[n+](C2O[C@@H](CO)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one?

The InChIKey is PLEPQLPCEOZHHW-OEBHZCHHSA-O. The full InChI is InChI=1S/C13H19N5O6/c1-5(2-19)17-4-18(10-7(17)11(23)16-13(14)15-10)12-9(22)8(21)6(3-20)24-12/h4-6,8-9,12,19-22H,2-3H2,1H3,(H2-,14,15,16,23)/p+1/t5?,6-,8-,9-,12?/m0/s1.

What are the key properties of 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one?

2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one has a molecular weight of 342.33 g/mol, XLogP of -3.24, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(1-hydroxypropan-2-yl)-1H-purin-9-ium-6-one is sourced from PubChem (CID 135590523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).