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

C23H32N6O3 — CID 71151137

IUPAC(2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCC(CC)CC4)nc32)C[C@H]1O
InChIInChI=1S/C23H32N6O3/c1-3-14-8-10-15(11-9-14)6-5-7-17-27-21(24)19-22(28-17)29(13-26-19)18-12-16(30)20(32-18)23(31)25-4-2/h13-16,18,20,30H,3-4,6,8-12H2,1-2H3,(H,25,31)(H2,24,27,28)/t14?,15?,16-,18-,20+/m1/s1
InChIKeyPVSDSMRCAVRSCG-KHGIWVOMSA-N
MW440.55 g/mol
LogP2.15
Rot. Bonds5

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

(2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide (PubChem CID 71151137) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide
PubChem CID71151137
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name(2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCC(CC)CC4)nc32)C[C@H]1O
InChIInChI=1S/C23H32N6O3/c1-3-14-8-10-15(11-9-14)6-5-7-17-27-21(24)19-22(28-17)29(13-26-19)18-12-16(30)20(32-18)23(31)25-4-2/h13-16,18,20,30H,3-4,6,8-12H2,1-2H3,(H,25,31)(H2,24,27,28)/t14?,15?,16-,18-,20+/m1/s1
InChIKeyPVSDSMRCAVRSCG-KHGIWVOMSA-N
XLogP2.15
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
CID 142232067
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
5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 142971079
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
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
(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 4-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1,1,2,2,2-pentadeuterioethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
CID 71313459
methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 71150976
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 (2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide (CID 71151137) is (2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCC(CC)CC4)nc32)C[C@H]1O.
What is the InChIKey of (2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide?
The InChIKey is PVSDSMRCAVRSCG-KHGIWVOMSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-3-14-8-10-15(11-9-14)6-5-7-17-27-21(24)19-22(28-17)29(13-26-19)18-12-16(30)20(32-18)23(31)25-4-2/h13-16,18,20,30H,3-4,6,8-12H2,1-2H3,(H,25,31)(H2,24,27,28)/t14?,15?,16-,18-,20+/m1/s1.
What are the key properties of (2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide?
(2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-5-[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-3-hydroxyoxolane-2-carboxamide is sourced from PubChem (CID 71151137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).