2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C17H17BrN8O7 — CID 137230560

About 2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 137230560) has the molecular formula C17H17BrN8O7 and a molecular weight of 525.28 g/mol. Its IUPAC name is 2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 137230560
• Molecular Formula: C17H17BrN8O7
• Molecular Weight: 525.28 g/mol
• Exact Mass: 524.04
• IUPAC Name: 2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(N/N=C/c3ccc(Br)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C17H17BrN8O7/c18-7-2-1-6(3-8(7)26(31)32)4-20-24-17-21-10-13(22-16(19)23-14(10)30)25(17)15-12(29)11(28)9(5-27)33-15/h1-4,9,11-12,15,27-29H,5H2,(H,21,24)(H3,19,22,23,30)/b20-4+/t9-,11+,12+,15-/m1/s1
• InChIKey: RRWDASUNMJTBTI-PSSBNSSTSA-N
• XLogP: -0.57
• TPSA: 227.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	525.28
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 137230560) is 2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(nc(N/N=C/c3ccc(Br)c([N+](=O)[O-])c3)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-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is RRWDASUNMJTBTI-PSSBNSSTSA-N. The full InChI is InChI=1S/C17H17BrN8O7/c18-7-2-1-6(3-8(7)26(31)32)4-20-24-17-21-10-13(22-16(19)23-14(10)30)25(17)15-12(29)11(28)9(5-27)33-15/h1-4,9,11-12,15,27-29H,5H2,(H,21,24)(H3,19,22,23,30)/b20-4+/t9-,11+,12+,15-/m1/s1.

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

2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 525.28 g/mol, XLogP of -0.57, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137230560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).