1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide

C35H36N8O6 — CID 44590532

IUPAC1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCCCn1c(=O)[nH]c2cc(C(=O)NC[C@H]3O[C@@H](n4cnc5c(NCc6ccc(Oc7ccccc7)cc6)ncnc54)[C@H](O)[C@@H]3O)ccc21
InChIInChI=1S/C35H36N8O6/c1-2-3-15-42-26-14-11-22(16-25(26)41-35(42)47)33(46)37-18-27-29(44)30(45)34(49-27)43-20-40-28-31(38-19-39-32(28)43)36-17-21-9-12-24(13-10-21)48-23-7-5-4-6-8-23/h4-14,16,19-20,27,29-30,34,44-45H,2-3,15,17-18H2,1H3,(H,37,46)(H,41,47)(H,36,38,39)/t27-,29-,30-,34-/m1/s1
InChIKeyXRBDFJZVZRWZOH-WIFIACMTSA-N
MW664.72 g/mol
LogP3.72
Rot. Bonds12

About 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide

1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 44590532) has the molecular formula C35H36N8O6 and a molecular weight of 664.72 g/mol. Its IUPAC name is 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID44590532
Molecular FormulaC35H36N8O6
Molecular Weight664.72 g/mol
Exact Mass664.28
IUPAC Name1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCCCn1c(=O)[nH]c2cc(C(=O)NC[C@H]3O[C@@H](n4cnc5c(NCc6ccc(Oc7ccccc7)cc6)ncnc54)[C@H](O)[C@@H]3O)ccc21
InChIInChI=1S/C35H36N8O6/c1-2-3-15-42-26-14-11-22(16-25(26)41-35(42)47)33(46)37-18-27-29(44)30(45)34(49-27)43-20-40-28-31(38-19-39-32(28)43)36-17-21-9-12-24(13-10-21)48-23-7-5-4-6-8-23/h4-14,16,19-20,27,29-30,34,44-45H,2-3,15,17-18H2,1H3,(H,37,46)(H,41,47)(H,36,38,39)/t27-,29-,30-,34-/m1/s1
InChIKeyXRBDFJZVZRWZOH-WIFIACMTSA-N
XLogP3.72
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide (CID 44590532) is 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide is CCCCn1c(=O)[nH]c2cc(C(=O)NC[C@H]3O[C@@H](n4cnc5c(NCc6ccc(Oc7ccccc7)cc6)ncnc54)[C@H](O)[C@@H]3O)ccc21.
What is the InChIKey of 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is XRBDFJZVZRWZOH-WIFIACMTSA-N. The full InChI is InChI=1S/C35H36N8O6/c1-2-3-15-42-26-14-11-22(16-25(26)41-35(42)47)33(46)37-18-27-29(44)30(45)34(49-27)43-20-40-28-31(38-19-39-32(28)43)36-17-21-9-12-24(13-10-21)48-23-7-5-4-6-8-23/h4-14,16,19-20,27,29-30,34,44-45H,2-3,15,17-18H2,1H3,(H,37,46)(H,41,47)(H,36,38,39)/t27-,29-,30-,34-/m1/s1.
What are the key properties of 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 664.72 g/mol, XLogP of 3.72, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 44590532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).