(2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide

C23H34N6O4 — CID 70993623

IUPAC(2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
SMILESCCNC(=O)[C@@H](OCn1cnc2c(N)nc(C#CCC3CCC(CC)CC3)nc21)C(O)CO
InChIInChI=1S/C23H34N6O4/c1-3-15-8-10-16(11-9-15)6-5-7-18-27-21(24)19-22(28-18)29(13-26-19)14-33-20(17(31)12-30)23(32)25-4-2/h13,15-17,20,30-31H,3-4,6,8-12,14H2,1-2H3,(H,25,32)(H2,24,27,28)/t15?,16?,17?,20-/m0/s1
InChIKeyYXJCTYVPDRGNAI-ZHHSLPHTSA-N
MW458.56 g/mol
LogP1.20
Rot. Bonds9

About (2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide

(2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide (PubChem CID 70993623) has the molecular formula C23H34N6O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name(2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
PubChem CID70993623
Molecular FormulaC23H34N6O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name(2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
SMILESCCNC(=O)[C@@H](OCn1cnc2c(N)nc(C#CCC3CCC(CC)CC3)nc21)C(O)CO
InChIInChI=1S/C23H34N6O4/c1-3-15-8-10-16(11-9-15)6-5-7-18-27-21(24)19-22(28-18)29(13-26-19)14-33-20(17(31)12-30)23(32)25-4-2/h13,15-17,20,30-31H,3-4,6,8-12,14H2,1-2H3,(H,25,32)(H2,24,27,28)/t15?,16?,17?,20-/m0/s1
InChIKeyYXJCTYVPDRGNAI-ZHHSLPHTSA-N
XLogP1.20
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 68658475
(4-oxoazetidin-2-yl) 4-[[6-amino-9-[[(2S)-1-(ethylamino)-3,4-dihydroxy-1-oxobutan-2-yl]oxymethyl]purin-2-yl]methyl]piperidine-1-carboxylate
CID 71000653
(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-(hydroxymethyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67280790
(2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
CID 142232067
[4-[3-[6-amino-9-[5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl acetate
CID 143134410
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
5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 142971079
(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
2-[3-[4-[(dimethylamino)methyl]cyclohexyl]prop-1-ynyl]-9-prop-2-ynylpurin-6-amine
CID 11667459
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-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11627834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide?
The IUPAC name of (2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide (CID 70993623) is (2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide.
What is the SMILES notation for (2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide?
The canonical SMILES for (2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide is CCNC(=O)[C@@H](OCn1cnc2c(N)nc(C#CCC3CCC(CC)CC3)nc21)C(O)CO.
What is the InChIKey of (2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide?
The InChIKey is YXJCTYVPDRGNAI-ZHHSLPHTSA-N. The full InChI is InChI=1S/C23H34N6O4/c1-3-15-8-10-16(11-9-15)6-5-7-18-27-21(24)19-22(28-18)29(13-26-19)14-33-20(17(31)12-30)23(32)25-4-2/h13,15-17,20,30-31H,3-4,6,8-12,14H2,1-2H3,(H,25,32)(H2,24,27,28)/t15?,16?,17?,20-/m0/s1.
What are the key properties of (2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide?
(2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide has a molecular weight of 458.56 g/mol, XLogP of 1.20, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide is sourced from PubChem (CID 70993623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).