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

C37H33N9O6 — CID 44590531

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccn1
InChIInChI=1S/C37H33N9O6/c47-31-29(18-40-35(49)23-11-14-28-27(16-23)44-37(50)45(28)19-24-6-4-5-15-38-24)52-36(32(31)48)46-21-43-30-33(41-20-42-34(30)46)39-17-22-9-12-26(13-10-22)51-25-7-2-1-3-8-25/h1-16,20-21,29,31-32,36,47-48H,17-19H2,(H,40,49)(H,44,50)(H,39,41,42)/t29-,31-,32-,36-/m1/s1
InChIKeyLHKNIWNWFNKDLK-BEGXHNNXSA-N
MW699.73 g/mol
LogP3.37
Rot. Bonds11

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

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 44590531) has the molecular formula C37H33N9O6 and a molecular weight of 699.73 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide
PubChem CID44590531
Molecular FormulaC37H33N9O6
Molecular Weight699.73 g/mol
Exact Mass699.26
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccn1
InChIInChI=1S/C37H33N9O6/c47-31-29(18-40-35(49)23-11-14-28-27(16-23)44-37(50)45(28)19-24-6-4-5-15-38-24)52-36(32(31)48)46-21-43-30-33(41-20-42-34(30)46)39-17-22-9-12-26(13-10-22)51-25-7-2-1-3-8-25/h1-16,20-21,29,31-32,36,47-48H,17-19H2,(H,40,49)(H,44,50)(H,39,41,42)/t29-,31-,32-,36-/m1/s1
InChIKeyLHKNIWNWFNKDLK-BEGXHNNXSA-N
XLogP3.37
TPSA194.33 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.73
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide (CID 44590531) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide is O=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccn1.
What is the InChIKey of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is LHKNIWNWFNKDLK-BEGXHNNXSA-N. The full InChI is InChI=1S/C37H33N9O6/c47-31-29(18-40-35(49)23-11-14-28-27(16-23)44-37(50)45(28)19-24-6-4-5-15-38-24)52-36(32(31)48)46-21-43-30-33(41-20-42-34(30)46)39-17-22-9-12-26(13-10-22)51-25-7-2-1-3-8-25/h1-16,20-21,29,31-32,36,47-48H,17-19H2,(H,40,49)(H,44,50)(H,39,41,42)/t29-,31-,32-,36-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide?
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 699.73 g/mol, XLogP of 3.37, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 44590531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).