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

C14H22N5O6+ — CID 135849765

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

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one (PubChem CID 135849765) has the molecular formula C14H22N5O6+ and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one
• PubChem CID: 135849765
• Molecular Formula: C14H22N5O6+
• Molecular Weight: 356.36 g/mol
• Exact Mass: 356.16
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one
• SMILES: Nc1nc2c(c(=O)[nH]1)n(CCCCO)c[n+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C14H21N5O6/c15-14-16-11-8(12(24)17-14)18(3-1-2-4-20)6-19(11)13-10(23)9(22)7(5-21)25-13/h6-7,9-10,13,20-23H,1-5H2,(H2-,15,16,17,24)/p+1/t7-,9-,10-,13-/m1/s1
• InChIKey: SDTRZYKYNKBXSB-QYVSTXNMSA-O
• XLogP: -3.02
• TPSA: 170.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.36
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one (CID 135849765) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one is Nc1nc2c(c(=O)[nH]1)n(CCCCO)c[n+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is SDTRZYKYNKBXSB-QYVSTXNMSA-O. The full InChI is InChI=1S/C14H21N5O6/c15-14-16-11-8(12(24)17-14)18(3-1-2-4-20)6-19(11)13-10(23)9(22)7(5-21)25-13/h6-7,9-10,13,20-23H,1-5H2,(H2-,15,16,17,24)/p+1/t7-,9-,10-,13-/m1/s1.

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

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one has a molecular weight of 356.36 g/mol, XLogP of -3.02, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(4-hydroxybutyl)-1H-purin-9-ium-6-one is sourced from PubChem (CID 135849765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).