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

C42H36N8O5 — CID 44590525

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(naphthalen-1-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)ncn2Cc1cccc2ccccc12
InChIInChI=1S/C42H36N8O5/c51-37-35(21-44-41(53)28-15-18-34-33(19-28)47-24-49(34)22-29-9-6-8-27-7-4-5-12-32(27)29)55-42(38(37)52)50-25-48-36-39(45-23-46-40(36)50)43-20-26-13-16-31(17-14-26)54-30-10-2-1-3-11-30/h1-19,23-25,35,37-38,42,51-52H,20-22H2,(H,44,53)(H,43,45,46)/t35-,37-,38-,42-/m1/s1
InChIKeyNCTYSRHEWGXFQO-GNECSJIWSA-N
MW732.80 g/mol
LogP5.83
Rot. Bonds11

About N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(naphthalen-1-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-(naphthalen-1-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 44590525) has the molecular formula C42H36N8O5 and a molecular weight of 732.80 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-(naphthalen-1-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-(naphthalen-1-ylmethyl)benzimidazole-5-carboxamide
PubChem CID44590525
Molecular FormulaC42H36N8O5
Molecular Weight732.80 g/mol
Exact Mass732.28
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(naphthalen-1-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)ncn2Cc1cccc2ccccc12
InChIInChI=1S/C42H36N8O5/c51-37-35(21-44-41(53)28-15-18-34-33(19-28)47-24-49(34)22-29-9-6-8-27-7-4-5-12-32(27)29)55-42(38(37)52)50-25-48-36-39(45-23-46-40(36)50)43-20-26-13-16-31(17-14-26)54-30-10-2-1-3-11-30/h1-19,23-25,35,37-38,42,51-52H,20-22H2,(H,44,53)(H,43,45,46)/t35-,37-,38-,42-/m1/s1
InChIKeyNCTYSRHEWGXFQO-GNECSJIWSA-N
XLogP5.83
TPSA161.47 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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-(naphthalen-1-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-(naphthalen-1-ylmethyl)benzimidazole-5-carboxamide (CID 44590525) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(naphthalen-1-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-(naphthalen-1-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-(naphthalen-1-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)ncn2Cc1cccc2ccccc12.
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-(naphthalen-1-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is NCTYSRHEWGXFQO-GNECSJIWSA-N. The full InChI is InChI=1S/C42H36N8O5/c51-37-35(21-44-41(53)28-15-18-34-33(19-28)47-24-49(34)22-29-9-6-8-27-7-4-5-12-32(27)29)55-42(38(37)52)50-25-48-36-39(45-23-46-40(36)50)43-20-26-13-16-31(17-14-26)54-30-10-2-1-3-11-30/h1-19,23-25,35,37-38,42,51-52H,20-22H2,(H,44,53)(H,43,45,46)/t35-,37-,38-,42-/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-(naphthalen-1-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-(naphthalen-1-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 732.80 g/mol, XLogP of 5.83, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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-(naphthalen-1-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 44590525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).