3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide

C17H20N8O6 — CID 163125150

About 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide

3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 163125150) has the molecular formula C17H20N8O6 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163125150
• Molecular Formula: C17H20N8O6
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.15
• IUPAC Name: 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide
• SMILES: Nc1ncnc2c1nc(NN=Cc1cccc([NH+]([O-])O)c1)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H20N8O6/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-26)31-16)17(22-11)23-21-5-8-2-1-3-9(4-8)25(29)30/h1-5,7,10,12-13,16,25-29H,6H2,(H,22,23)(H2,18,19,20)/t10-,12-,13-,16+/m1/s1
• InChIKey: CZUOOJIFUSQUQQ-VSBTWAGUSA-N
• XLogP: -2.13
• TPSA: 211.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	432.40
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide (CID 163125150) is 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide is Nc1ncnc2c1nc(NN=Cc1cccc([NH+]([O-])O)c1)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide?

The InChIKey is CZUOOJIFUSQUQQ-VSBTWAGUSA-N. The full InChI is InChI=1S/C17H20N8O6/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-26)31-16)17(22-11)23-21-5-8-2-1-3-9(4-8)25(29)30/h1-5,7,10,12-13,16,25-29H,6H2,(H,22,23)(H2,18,19,20)/t10-,12-,13-,16+/m1/s1.

What are the key properties of 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide?

3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 432.40 g/mol, XLogP of -2.13, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163125150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).