5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide

C21H28N6O3S — CID 142971079

IUPAC5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
SMILESCCNC(=O)C1CC(O)C(n2cnc3c(N)nc(C#CCC4CCC(S)CC4)nc32)O1
InChIInChI=1S/C21H28N6O3S/c1-2-23-20(29)15-10-14(28)21(30-15)27-11-24-17-18(22)25-16(26-19(17)27)5-3-4-12-6-8-13(31)9-7-12/h11-15,21,28,31H,2,4,6-10H2,1H3,(H,23,29)(H2,22,25,26)
InChIKeyOPPCSSOWANNTGQ-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.42
Rot. Bonds4

About 5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide

5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide (PubChem CID 142971079) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
PubChem CID142971079
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
SMILESCCNC(=O)C1CC(O)C(n2cnc3c(N)nc(C#CCC4CCC(S)CC4)nc32)O1
InChIInChI=1S/C21H28N6O3S/c1-2-23-20(29)15-10-14(28)21(30-15)27-11-24-17-18(22)25-16(26-19(17)27)5-3-4-12-6-8-13(31)9-7-12/h11-15,21,28,31H,2,4,6-10H2,1H3,(H,23,29)(H2,22,25,26)
InChIKeyOPPCSSOWANNTGQ-UHFFFAOYSA-N
XLogP1.42
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67280790
(2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide
CID 71151137
(2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
CID 142232067
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
[4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate
CID 143134410
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
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
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
methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate
CID 123938969
ethane;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 91258556
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

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide?
The IUPAC name of 5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide (CID 142971079) is 5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide.
What is the SMILES notation for 5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide?
The canonical SMILES for 5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide is CCNC(=O)C1CC(O)C(n2cnc3c(N)nc(C#CCC4CCC(S)CC4)nc32)O1.
What is the InChIKey of 5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide?
The InChIKey is OPPCSSOWANNTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-2-23-20(29)15-10-14(28)21(30-15)27-11-24-17-18(22)25-16(26-19(17)27)5-3-4-12-6-8-13(31)9-7-12/h11-15,21,28,31H,2,4,6-10H2,1H3,(H,23,29)(H2,22,25,26).
What are the key properties of 5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide?
5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide is sourced from PubChem (CID 142971079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).