[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate

C40H35IN6O6 — CID 22972468

IUPAC[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
SMILESCCNC(=O)C1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(I)nc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C40H35IN6O6/c1-2-42-36(48)32-31(52-38(49)27-19-11-5-12-20-27)33(53-39(50)28-21-13-6-14-22-28)37(51-32)47-24-44-30-34(45-40(41)46-35(30)47)43-23-29(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-22,24,29,31-33,37H,2,23H2,1H3,(H,42,48)(H,43,45,46)
InChIKeyCMVOGQJQDXJVND-UHFFFAOYSA-N
MW822.66 g/mol
LogP6.16
Rot. Bonds12

About [4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate

[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate (PubChem CID 22972468) has the molecular formula C40H35IN6O6 and a molecular weight of 822.66 g/mol. Its IUPAC name is [4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
PubChem CID22972468
Molecular FormulaC40H35IN6O6
Molecular Weight822.66 g/mol
Exact Mass822.17
IUPAC Name[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
SMILESCCNC(=O)C1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(I)nc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C40H35IN6O6/c1-2-42-36(48)32-31(52-38(49)27-19-11-5-12-20-27)33(53-39(50)28-21-13-6-14-22-28)37(51-32)47-24-44-30-34(45-40(41)46-35(30)47)43-23-29(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-22,24,29,31-33,37H,2,23H2,1H3,(H,42,48)(H,43,45,46)
InChIKeyCMVOGQJQDXJVND-UHFFFAOYSA-N
XLogP6.16
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.66
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
CID 142081109
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-pyrrolidin-1-ylpurine-2-carboxamide
CID 18345894
(2S,3S,4R,5R)-5-[2-[2-(diaminomethylideneamino)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639690
(2S,3S,4R,5R)-5-[2-(4-aminoimidazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 66630806
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
(3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 21308705
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 18427380
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(propan-2-ylamino)propyl]purine-2-carboxamide
CID 10211404

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate?
The IUPAC name of [4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate (CID 22972468) is [4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate?
The canonical SMILES for [4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate is CCNC(=O)C1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(I)nc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate?
The InChIKey is CMVOGQJQDXJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35IN6O6/c1-2-42-36(48)32-31(52-38(49)27-19-11-5-12-20-27)33(53-39(50)28-21-13-6-14-22-28)37(51-32)47-24-44-30-34(45-40(41)46-35(30)47)43-23-29(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-22,24,29,31-33,37H,2,23H2,1H3,(H,42,48)(H,43,45,46).
What are the key properties of [4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate?
[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate has a molecular weight of 822.66 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 22972468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).