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

C38H34N8O7 — CID 44590530

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(phenoxymethyl)-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)n2COc1ccccc1
InChIInChI=1S/C38H34N8O7/c47-32-30(19-40-36(49)24-13-16-29-28(17-24)44-38(50)46(29)22-51-25-7-3-1-4-8-25)53-37(33(32)48)45-21-43-31-34(41-20-42-35(31)45)39-18-23-11-14-27(15-12-23)52-26-9-5-2-6-10-26/h1-17,20-21,30,32-33,37,47-48H,18-19,22H2,(H,40,49)(H,44,50)(H,39,41,42)/t30-,32-,33-,37-/m1/s1
InChIKeyDXBZUPOGZZTMDS-GONXPTGJSA-N
MW714.74 g/mol
LogP3.96
Rot. Bonds12

About N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(phenoxymethyl)-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-(phenoxymethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 44590530) has the molecular formula C38H34N8O7 and a molecular weight of 714.74 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-(phenoxymethyl)-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-(phenoxymethyl)-3H-benzimidazole-5-carboxamide
PubChem CID44590530
Molecular FormulaC38H34N8O7
Molecular Weight714.74 g/mol
Exact Mass714.26
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(phenoxymethyl)-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)n2COc1ccccc1
InChIInChI=1S/C38H34N8O7/c47-32-30(19-40-36(49)24-13-16-29-28(17-24)44-38(50)46(29)22-51-25-7-3-1-4-8-25)53-37(33(32)48)45-21-43-31-34(41-20-42-35(31)45)39-18-23-11-14-27(15-12-23)52-26-9-5-2-6-10-26/h1-17,20-21,30,32-33,37,47-48H,18-19,22H2,(H,40,49)(H,44,50)(H,39,41,42)/t30-,32-,33-,37-/m1/s1
InChIKeyDXBZUPOGZZTMDS-GONXPTGJSA-N
XLogP3.96
TPSA190.67 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.74
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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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-(phenoxymethyl)-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-(phenoxymethyl)-3H-benzimidazole-5-carboxamide (CID 44590530) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-oxo-1-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-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)n2COc1ccccc1.
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-(phenoxymethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is DXBZUPOGZZTMDS-GONXPTGJSA-N. The full InChI is InChI=1S/C38H34N8O7/c47-32-30(19-40-36(49)24-13-16-29-28(17-24)44-38(50)46(29)22-51-25-7-3-1-4-8-25)53-37(33(32)48)45-21-43-31-34(41-20-42-35(31)45)39-18-23-11-14-27(15-12-23)52-26-9-5-2-6-10-26/h1-17,20-21,30,32-33,37,47-48H,18-19,22H2,(H,40,49)(H,44,50)(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]-2-oxo-1-(phenoxymethyl)-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-(phenoxymethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 714.74 g/mol, XLogP of 3.96, 12 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-(phenoxymethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 44590530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).