[(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

C18H18N6O12P2 — CID 10582089

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 10582089) has the molecular formula C18H18N6O12P2 and a molecular weight of 572.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 10582089
• Molecular Formula: C18H18N6O12P2
• Molecular Weight: 572.32 g/mol
• Exact Mass: 572.05
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: O=[N+]([O-])c1ccc(-c2cn3cnc4c(ncn4[C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c3n2)cc1
• InChI: InChI=1S/C18H18N6O12P2/c25-14-12(6-34-38(32,33)36-37(29,30)31)35-18(15(14)26)23-8-19-13-16(23)20-7-22-5-11(21-17(13)22)9-1-3-10(4-2-9)24(27)28/h1-5,7-8,12,14-15,18,25-26H,6H2,(H,32,33)(H2,29,30,31)/t12-,14-,15-,18-/m1/s1
• InChIKey: BGRHMSBUOMVOFY-SCFUHWHPSA-N
• XLogP: 0.50
• TPSA: 254.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.32
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 10582089) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is O=[N+]([O-])c1ccc(-c2cn3cnc4c(ncn4[C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c3n2)cc1.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is BGRHMSBUOMVOFY-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H18N6O12P2/c25-14-12(6-34-38(32,33)36-37(29,30)31)35-18(15(14)26)23-8-19-13-16(23)20-7-22-5-11(21-17(13)22)9-1-3-10(4-2-9)24(27)28/h1-5,7-8,12,14-15,18,25-26H,6H2,(H,32,33)(H2,29,30,31)/t12-,14-,15-,18-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 572.32 g/mol, XLogP of 0.50, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 10582089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).