[4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate

C24H32N6O4 — CID 143134410

IUPAC[4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate
SMILESCCNC(=O)C1CCC(n2cnc3c(N)nc(C#CCC4CCC(COC(C)=O)CC4)nc32)O1
InChIInChI=1S/C24H32N6O4/c1-3-26-24(32)18-11-12-20(34-18)30-14-27-21-22(25)28-19(29-23(21)30)6-4-5-16-7-9-17(10-8-16)13-33-15(2)31/h14,16-18,20H,3,5,7-13H2,1-2H3,(H,26,32)(H2,25,28,29)
InChIKeyGQPGDKQGZCRCRJ-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.33
Rot. Bonds6

About [4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate

[4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate (PubChem CID 143134410) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is [4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate
PubChem CID143134410
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name[4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate
SMILESCCNC(=O)C1CCC(n2cnc3c(N)nc(C#CCC4CCC(COC(C)=O)CC4)nc32)O1
InChIInChI=1S/C24H32N6O4/c1-3-26-24(32)18-11-12-20(34-18)30-14-27-21-22(25)28-19(29-23(21)30)6-4-5-16-7-9-17(10-8-16)13-33-15(2)31/h14,16-18,20H,3,5,7-13H2,1-2H3,(H,26,32)(H2,25,28,29)
InChIKeyGQPGDKQGZCRCRJ-UHFFFAOYSA-N
XLogP2.33
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
CID 142232067
5-(6-amino-2-ethynylpurin-9-yl)-N-ethyloxolane-2-carboxamide
CID 142819822
(2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide
CID 71151137
5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 142971079
cyclopropylmethyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25094288
5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67280790
methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
CID 6456013
(2S,4S,5R)-5-[2-[3-(1-acetylpiperidin-4-yl)prop-1-ynyl]-6-aminopurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59716266
5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11627834
[4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 160867302
phenyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 23582049
2-aminoethyl 4-[3-[6-amino-9-[(2R)-5-(ethylcarbamoyl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
CID 142819844

Frequently Asked Questions

What is the IUPAC name of [4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate?
The IUPAC name of [4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate (CID 143134410) is [4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate.
What is the SMILES notation for [4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate?
The canonical SMILES for [4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate is CCNC(=O)C1CCC(n2cnc3c(N)nc(C#CCC4CCC(COC(C)=O)CC4)nc32)O1.
What is the InChIKey of [4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate?
The InChIKey is GQPGDKQGZCRCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-3-26-24(32)18-11-12-20(34-18)30-14-27-21-22(25)28-19(29-23(21)30)6-4-5-16-7-9-17(10-8-16)13-33-15(2)31/h14,16-18,20H,3,5,7-13H2,1-2H3,(H,26,32)(H2,25,28,29).
What are the key properties of [4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate?
[4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate has a molecular weight of 468.56 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate is sourced from PubChem (CID 143134410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).