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

C37H33N9O5 — CID 44590527

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
SMILESO=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc2c(c1)ncn2Cc1ccccn1
InChIInChI=1S/C37H33N9O5/c47-32-30(18-40-36(49)24-11-14-29-28(16-24)43-21-45(29)19-25-6-4-5-15-38-25)51-37(33(32)48)46-22-44-31-34(41-20-42-35(31)46)39-17-23-9-12-27(13-10-23)50-26-7-2-1-3-8-26/h1-16,20-22,30,32-33,37,47-48H,17-19H2,(H,40,49)(H,39,41,42)/t30-,32-,33-,37-/m1/s1
InChIKeyOULPAWCYUWXXQQ-GONXPTGJSA-N
MW683.73 g/mol
LogP4.07
Rot. Bonds11

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

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 44590527) has the molecular formula C37H33N9O5 and a molecular weight of 683.73 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]-1-(pyridin-2-ylmethyl)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]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID44590527
Molecular FormulaC37H33N9O5
Molecular Weight683.73 g/mol
Exact Mass683.26
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
SMILESO=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc2c(c1)ncn2Cc1ccccn1
InChIInChI=1S/C37H33N9O5/c47-32-30(18-40-36(49)24-11-14-29-28(16-24)43-21-45(29)19-25-6-4-5-15-38-25)51-37(33(32)48)46-22-44-31-34(41-20-42-35(31)46)39-17-23-9-12-27(13-10-23)50-26-7-2-1-3-8-26/h1-16,20-22,30,32-33,37,47-48H,17-19H2,(H,40,49)(H,39,41,42)/t30-,32-,33-,37-/m1/s1
InChIKeyOULPAWCYUWXXQQ-GONXPTGJSA-N
XLogP4.07
TPSA174.36 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 54.07
H-Bond Donors ≤ 54
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]-1-(pyridin-2-ylmethyl)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]-1-(pyridin-2-ylmethyl)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]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide (CID 44590527) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)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]-1-(pyridin-2-ylmethyl)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]-1-(pyridin-2-ylmethyl)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)ncn2Cc1ccccn1.
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]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is OULPAWCYUWXXQQ-GONXPTGJSA-N. The full InChI is InChI=1S/C37H33N9O5/c47-32-30(18-40-36(49)24-11-14-29-28(16-24)43-21-45(29)19-25-6-4-5-15-38-25)51-37(33(32)48)46-22-44-31-34(41-20-42-35(31)46)39-17-23-9-12-27(13-10-23)50-26-7-2-1-3-8-26/h1-16,20-22,30,32-33,37,47-48H,17-19H2,(H,40,49)(H,39,41,42)/t30-,32-,33-,37-/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]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide?
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 683.73 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 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]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 44590527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).