4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid

C43H39N5O10 — CID 175676895

IUPAC4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)CCC(=O)O)[C@@H]2OC(C)=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H39N5O10/c1-27(49)56-37-33(24-55-43(29-14-8-4-9-15-29,30-16-10-5-11-17-30)31-18-20-32(54-2)21-19-31)57-42(38(37)58-35(52)23-22-34(50)51)48-26-46-36-39(44-25-45-40(36)48)47-41(53)28-12-6-3-7-13-28/h3-21,25-26,33,37-38,42H,22-24H2,1-2H3,(H,50,51)(H,44,45,47,53)/t33-,37-,38-,42-/m1/s1
InChIKeyLIGQAHJWOCJGQI-FXTDJBBPSA-N
MW785.81 g/mol
LogP5.70
Rot. Bonds15

About 4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 175676895) has the molecular formula C43H39N5O10 and a molecular weight of 785.81 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
PubChem CID175676895
Molecular FormulaC43H39N5O10
Molecular Weight785.81 g/mol
Exact Mass785.27
IUPAC Name4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)CCC(=O)O)[C@@H]2OC(C)=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H39N5O10/c1-27(49)56-37-33(24-55-43(29-14-8-4-9-15-29,30-16-10-5-11-17-30)31-18-20-32(54-2)21-19-31)57-42(38(37)58-35(52)23-22-34(50)51)48-26-46-36-39(44-25-45-40(36)48)47-41(53)28-12-6-3-7-13-28/h3-21,25-26,33,37-38,42H,22-24H2,1-2H3,(H,50,51)(H,44,45,47,53)/t33-,37-,38-,42-/m1/s1
InChIKeyLIGQAHJWOCJGQI-FXTDJBBPSA-N
XLogP5.70
TPSA190.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.81
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane
CID 172642358
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 172818346

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid (CID 175676895) is 4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)CCC(=O)O)[C@@H]2OC(C)=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is LIGQAHJWOCJGQI-FXTDJBBPSA-N. The full InChI is InChI=1S/C43H39N5O10/c1-27(49)56-37-33(24-55-43(29-14-8-4-9-15-29,30-16-10-5-11-17-30)31-18-20-32(54-2)21-19-31)57-42(38(37)58-35(52)23-22-34(50)51)48-26-46-36-39(44-25-45-40(36)48)47-41(53)28-12-6-3-7-13-28/h3-21,25-26,33,37-38,42H,22-24H2,1-2H3,(H,50,51)(H,44,45,47,53)/t33-,37-,38-,42-/m1/s1.
What are the key properties of 4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid?
4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 785.81 g/mol, XLogP of 5.70, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 175676895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).