[2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate

C80H131N5O11 — CID 153328131

IUPAC[2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)O[C@]2(O)C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H131N5O11/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-57-91-69-60-68(79(89)94-64-73(87)96-80(90)62-72(95-71(80)63-86)85-66-83-74-76(81-65-82-77(74)85)84-78(88)67-55-50-49-51-56-67)61-70(92-58-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)75(69)93-59-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51,55-56,60-61,65-66,71-72,86,90H,4-48,52-54,57-59,62-64H2,1-3H3,(H,81,82,84,88)/t71-,72-,80-/m1/s1
InChIKeyOPQNWIZPKXGLLN-NRNFMEDOSA-N
MW1338.95 g/mol
LogP21.37
Rot. Bonds62

About [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate

[2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate (PubChem CID 153328131) has the molecular formula C80H131N5O11 and a molecular weight of 1338.95 g/mol. Its IUPAC name is [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate.

Molecular Properties

Compound Name[2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
PubChem CID153328131
Molecular FormulaC80H131N5O11
Molecular Weight1338.95 g/mol
Exact Mass1337.98
IUPAC Name[2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)O[C@]2(O)C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H131N5O11/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-57-91-69-60-68(79(89)94-64-73(87)96-80(90)62-72(95-71(80)63-86)85-66-83-74-76(81-65-82-77(74)85)84-78(88)67-55-50-49-51-56-67)61-70(92-58-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)75(69)93-59-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51,55-56,60-61,65-66,71-72,86,90H,4-48,52-54,57-59,62-64H2,1-3H3,(H,81,82,84,88)/t71-,72-,80-/m1/s1
InChIKeyOPQNWIZPKXGLLN-NRNFMEDOSA-N
XLogP21.37
TPSA202.68 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds62
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.95
LogP ≤ 521.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
CID 153328129
[2-[(2R,3R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-3-yl]oxyethyl-methylamino]oxyphosphonamidous acid
CID 150305261
[2-[[4-[[6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
CID 153328105
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90477184
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methanolate;tributylstannanylium
CID 11657816
N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
The IUPAC name of [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate (CID 153328131) is [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate.
What is the SMILES notation for [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
The canonical SMILES for [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)O[C@]2(O)C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
The InChIKey is OPQNWIZPKXGLLN-NRNFMEDOSA-N. The full InChI is InChI=1S/C80H131N5O11/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-57-91-69-60-68(79(89)94-64-73(87)96-80(90)62-72(95-71(80)63-86)85-66-83-74-76(81-65-82-77(74)85)84-78(88)67-55-50-49-51-56-67)61-70(92-58-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)75(69)93-59-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51,55-56,60-61,65-66,71-72,86,90H,4-48,52-54,57-59,62-64H2,1-3H3,(H,81,82,84,88)/t71-,72-,80-/m1/s1.
What are the key properties of [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
[2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate has a molecular weight of 1338.95 g/mol, XLogP of 21.37, 62 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate is sourced from PubChem (CID 153328131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).