[(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate

C46H45N7O8 — CID 102392194

IUPAC[(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H]1C[C@H](n2c(CCc3cn(C(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)cn3)nc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C46H45N7O8/c1-57-27-41(55)61-37-24-40(60-38(37)26-54)53-39(50-42-43(47-28-48-44(42)53)51-45(56)30-10-6-4-7-11-30)23-18-34-25-52(29-49-34)46(31-12-8-5-9-13-31,32-14-19-35(58-2)20-15-32)33-16-21-36(59-3)22-17-33/h4-17,19-22,25,28-29,37-38,40,54H,18,23-24,26-27H2,1-3H3,(H,47,48,51,56)/t37-,38+,40+/m0/s1
InChIKeyNBCCNEFYYHBAQP-PQTOBSADSA-N
MW823.91 g/mol
LogP5.76
Rot. Bonds16

About [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate

[(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate (PubChem CID 102392194) has the molecular formula C46H45N7O8 and a molecular weight of 823.91 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
PubChem CID102392194
Molecular FormulaC46H45N7O8
Molecular Weight823.91 g/mol
Exact Mass823.33
IUPAC Name[(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H]1C[C@H](n2c(CCc3cn(C(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)cn3)nc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C46H45N7O8/c1-57-27-41(55)61-37-24-40(60-38(37)26-54)53-39(50-42-43(47-28-48-44(42)53)51-45(56)30-10-6-4-7-11-30)23-18-34-25-52(29-49-34)46(31-12-8-5-9-13-31,32-14-19-35(58-2)20-15-32)33-16-21-36(59-3)22-17-33/h4-17,19-22,25,28-29,37-38,40,54H,18,23-24,26-27H2,1-3H3,(H,47,48,51,56)/t37-,38+,40+/m0/s1
InChIKeyNBCCNEFYYHBAQP-PQTOBSADSA-N
XLogP5.76
TPSA173.97 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.91
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide
CID 14656958
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide
CID 176808439
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
CID 138673407
N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate?
The IUPAC name of [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate (CID 102392194) is [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate.
What is the SMILES notation for [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate?
The canonical SMILES for [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate is COCC(=O)O[C@H]1C[C@H](n2c(CCc3cn(C(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)cn3)nc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate?
The InChIKey is NBCCNEFYYHBAQP-PQTOBSADSA-N. The full InChI is InChI=1S/C46H45N7O8/c1-57-27-41(55)61-37-24-40(60-38(37)26-54)53-39(50-42-43(47-28-48-44(42)53)51-45(56)30-10-6-4-7-11-30)23-18-34-25-52(29-49-34)46(31-12-8-5-9-13-31,32-14-19-35(58-2)20-15-32)33-16-21-36(59-3)22-17-33/h4-17,19-22,25,28-29,37-38,40,54H,18,23-24,26-27H2,1-3H3,(H,47,48,51,56)/t37-,38+,40+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate?
[(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate has a molecular weight of 823.91 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate is sourced from PubChem (CID 102392194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).