2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

C34H30N14O8 — CID 158978642

IUPAC2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4cc([N+](=O)[O-])ccc43)nc2n1C1CCOCC1.O=c1[nH]c2cnc(-n3cnc4ccc([N+](=O)[O-])cc43)nc2n1C1CCOCC1
InChIInChI=1S/2C17H15N7O4/c25-17-20-13-8-18-16(21-15(13)23(17)10-3-5-28-6-4-10)22-9-19-12-7-11(24(26)27)1-2-14(12)22;25-17-20-13-8-18-16(21-15(13)23(17)10-3-5-28-6-4-10)22-9-19-12-2-1-11(24(26)27)7-14(12)22/h2*1-2,7-10H,3-6H2,(H,20,25)
InChIKeyJOSBNSUSSPXTEM-UHFFFAOYSA-N
MW762.70 g/mol
LogP3.44
Rot. Bonds6

About 2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 158978642) has the molecular formula C34H30N14O8 and a molecular weight of 762.70 g/mol. Its IUPAC name is 2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID158978642
Molecular FormulaC34H30N14O8
Molecular Weight762.70 g/mol
Exact Mass762.24
IUPAC Name2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4cc([N+](=O)[O-])ccc43)nc2n1C1CCOCC1.O=c1[nH]c2cnc(-n3cnc4ccc([N+](=O)[O-])cc43)nc2n1C1CCOCC1
InChIInChI=1S/2C17H15N7O4/c25-17-20-13-8-18-16(21-15(13)23(17)10-3-5-28-6-4-10)22-9-19-12-7-11(24(26)27)1-2-14(12)22;25-17-20-13-8-18-16(21-15(13)23(17)10-3-5-28-6-4-10)22-9-19-12-2-1-11(24(26)27)7-14(12)22/h2*1-2,7-10H,3-6H2,(H,20,25)
InChIKeyJOSBNSUSSPXTEM-UHFFFAOYSA-N
XLogP3.44
TPSA267.52 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.70
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzo[d]imidazol-1-yl)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one
CID 46880119
2-(6-Fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7-piperidin-4-ylpurin-8-one
CID 59726890
2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one
CID 143306807
2-(6-isocyanobenzimidazol-1-yl)-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 57612669
2-(6-isocyanobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one
CID 57612688
2-(6-isocyanobenzimidazol-1-yl)-6-morpholin-4-yl-9-(oxan-4-yl)-7H-purin-8-one
CID 57612703
2-(6-isocyanobenzimidazol-1-yl)-9-(oxan-4-yl)-6-piperazin-1-yl-7H-purin-8-one
CID 57612704
2-(6-isocyanobenzimidazol-1-yl)-9-(oxan-4-yl)-6-(3-piperidin-1-ylpropylamino)-7H-purin-8-one
CID 57612713
2-(6-isocyanobenzimidazol-1-yl)-6-[(1-methylpiperidin-4-yl)amino]-9-(oxan-4-yl)-7H-purin-8-one
CID 57612724
6-(3-aminopropylamino)-2-(6-isocyanobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 57612735
6-(cyclopentylamino)-2-(6-isocyanobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 57612738
2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine
CID 59705039

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (CID 158978642) is 2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4cc([N+](=O)[O-])ccc43)nc2n1C1CCOCC1.O=c1[nH]c2cnc(-n3cnc4ccc([N+](=O)[O-])cc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is JOSBNSUSSPXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15N7O4/c25-17-20-13-8-18-16(21-15(13)23(17)10-3-5-28-6-4-10)22-9-19-12-7-11(24(26)27)1-2-14(12)22;25-17-20-13-8-18-16(21-15(13)23(17)10-3-5-28-6-4-10)22-9-19-12-2-1-11(24(26)27)7-14(12)22/h2*1-2,7-10H,3-6H2,(H,20,25).
What are the key properties of 2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 762.70 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 158978642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).