(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C20H27N7O4 — CID 46874560

IUPAC(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H27N7O4/c1-2-22-19(30)16-14(28)15(29)20(31-16)27-11-23-13-17(21)24-12(25-18(13)27)7-6-10-26-8-4-3-5-9-26/h11,14-16,20,28-29H,2-5,8-10H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1
InChIKeyPBRBHMCLZQGNFS-BITNSZHFSA-N
MW429.48 g/mol
LogP-1.00
Rot. Bonds4

About (2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 46874560) has the molecular formula C20H27N7O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID46874560
Molecular FormulaC20H27N7O4
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Name(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H27N7O4/c1-2-22-19(30)16-14(28)15(29)20(31-16)27-11-23-13-17(21)24-12(25-18(13)27)7-6-10-26-8-4-3-5-9-26/h11,14-16,20,28-29H,2-5,8-10H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1
InChIKeyPBRBHMCLZQGNFS-BITNSZHFSA-N
XLogP-1.00
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 70879929
2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 58860549
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076
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
(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,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-(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
methyl N-[3-[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylcarbamate
CID 75311735
(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874534
(2S,3S,4R)-5-[6-amino-2-[2-(4-hydroxyphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874620

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (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) is (2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#CCN4CCCCC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is PBRBHMCLZQGNFS-BITNSZHFSA-N. The full InChI is InChI=1S/C20H27N7O4/c1-2-22-19(30)16-14(28)15(29)20(31-16)27-11-23-13-17(21)24-12(25-18(13)27)7-6-10-26-8-4-3-5-9-26/h11,14-16,20,28-29H,2-5,8-10H2,1H3,(H,22,30)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 429.48 g/mol, XLogP of -1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 46874560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).