2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C11H14N8O4 — CID 136928993

About 2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136928993) has the molecular formula C11H14N8O4 and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136928993
• Molecular Formula: C11H14N8O4
• Molecular Weight: 322.29 g/mol
• Exact Mass: 322.11
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: [N-]=[N+]=NC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
• InChI: InChI=1S/C11H14N8O4/c12-11-16-8-6(9(22)17-11)14-3-19(8)10-7(21)4(1-15-18-13)5(2-20)23-10/h3-5,7,10,20-21H,1-2H2,(H3,12,16,17,22)/t4-,5-,7-,10-/m1/s1
• InChIKey: QFESSFZUUIXGID-QYYRPYCUSA-N
• XLogP: -1.12
• TPSA: 188.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.29
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 136928993) is 2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is [N-]=[N+]=NC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.

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

The InChIKey is QFESSFZUUIXGID-QYYRPYCUSA-N. The full InChI is InChI=1S/C11H14N8O4/c12-11-16-8-6(9(22)17-11)14-3-19(8)10-7(21)4(1-15-18-13)5(2-20)23-10/h3-5,7,10,20-21H,1-2H2,(H3,12,16,17,22)/t4-,5-,7-,10-/m1/s1.

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

2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 322.29 g/mol, XLogP of -1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136928993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).