(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C21H22N6O4 — CID 46874534

IUPAC(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H22N6O4/c1-3-23-20(30)17-15(28)16(29)21(31-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12-6-4-11(2)5-7-12/h4-7,10,15-17,21,28-29H,3H2,1-2H3,(H,23,30)(H2,22,25,26)/t15-,16+,17-,21?/m0/s1
InChIKeyZYQCLNAQWLOZJU-VDXVPGQCSA-N
MW422.45 g/mol
LogP-0.13
Rot. Bonds3

About (2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 46874534) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID46874534
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H22N6O4/c1-3-23-20(30)17-15(28)16(29)21(31-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12-6-4-11(2)5-7-12/h4-7,10,15-17,21,28-29H,3H2,1-2H3,(H,23,30)(H2,22,25,26)/t15-,16+,17-,21?/m0/s1
InChIKeyZYQCLNAQWLOZJU-VDXVPGQCSA-N
XLogP-0.13
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 5-0.13
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,3S,4R)-5-[6-amino-2-[2-(4-hydroxyphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874620
(2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10343891
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
(2S,3S,4R,5R)-5-[6-amino-2-(5-chloropent-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10024452
(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874560
(2S,4S,5R)-5-[6-amino-2-[2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58860537
(4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 88978451
methyl N-[3-[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylcarbamate
CID 75311735
5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67280790
ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 163459450
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 46874534) is (2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is ZYQCLNAQWLOZJU-VDXVPGQCSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-3-23-20(30)17-15(28)16(29)21(31-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12-6-4-11(2)5-7-12/h4-7,10,15-17,21,28-29H,3H2,1-2H3,(H,23,30)(H2,22,25,26)/t15-,16+,17-,21?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 422.45 g/mol, XLogP of -0.13, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 46874534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).