2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C17H19N7O5 — CID 136897186

About 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136897186) has the molecular formula C17H19N7O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136897186
• Molecular Formula: C17H19N7O5
• Molecular Weight: 401.38 g/mol
• Exact Mass: 401.14
• IUPAC Name: 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(N/N=C\c3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C17H19N7O5/c18-16-21-13-10(14(28)22-16)20-17(23-19-6-8-4-2-1-3-5-8)24(13)15-12(27)11(26)9(7-25)29-15/h1-6,9,11-12,15,25-27H,7H2,(H,20,23)(H3,18,21,22,28)/b19-6-/t9-,11-,12+,15-/m1/s1
• InChIKey: HELOVHZIIJLKJA-AAGMLMBDSA-N
• XLogP: -1.24
• TPSA: 183.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	401.38
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 136897186) is 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(nc(N/N=C\c3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is HELOVHZIIJLKJA-AAGMLMBDSA-N. The full InChI is InChI=1S/C17H19N7O5/c18-16-21-13-10(14(28)22-16)20-17(23-19-6-8-4-2-1-3-5-8)24(13)15-12(27)11(26)9(7-25)29-15/h1-6,9,11-12,15,25-27H,7H2,(H,20,23)(H3,18,21,22,28)/b19-6-/t9-,11-,12+,15-/m1/s1.

What are the key properties of 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 401.38 g/mol, XLogP of -1.24, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136897186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).