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

C22H29N7O3 — CID 142232067

IUPAC(2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
SMILESCCNC(=O)[C@@H]1CC[C@H](n2cnc3c(N)nc(C#CCC4CCC(C(N)=O)CC4)nc32)O1
InChIInChI=1S/C22H29N7O3/c1-2-25-22(31)15-10-11-17(32-15)29-12-26-18-19(23)27-16(28-21(18)29)5-3-4-13-6-8-14(9-7-13)20(24)30/h12-15,17H,2,4,6-11H2,1H3,(H2,24,30)(H,25,31)(H2,23,27,28)/t13?,14?,15-,17+/m0/s1
InChIKeyOFQVEWVJRLPMCB-UMPYDWHISA-N
MW439.52 g/mol
LogP1.26
Rot. Bonds5

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

(2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide (PubChem CID 142232067) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
PubChem CID142232067
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name(2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
SMILESCCNC(=O)[C@@H]1CC[C@H](n2cnc3c(N)nc(C#CCC4CCC(C(N)=O)CC4)nc32)O1
InChIInChI=1S/C22H29N7O3/c1-2-25-22(31)15-10-11-17(32-15)29-12-26-18-19(23)27-16(28-21(18)29)5-3-4-13-6-8-14(9-7-13)20(24)30/h12-15,17H,2,4,6-11H2,1H3,(H2,24,30)(H,25,31)(H2,23,27,28)/t13?,14?,15-,17+/m0/s1
InChIKeyOFQVEWVJRLPMCB-UMPYDWHISA-N
XLogP1.26
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.26
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

[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-ethynylpurin-9-yl)-N-ethyloxolane-2-carboxamide
CID 142819822
(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-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 142971079
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
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-(hydroxymethyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67280790
(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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide (CID 142232067) is (2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide is CCNC(=O)[C@@H]1CC[C@H](n2cnc3c(N)nc(C#CCC4CCC(C(N)=O)CC4)nc32)O1.
What is the InChIKey of (2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide?
The InChIKey is OFQVEWVJRLPMCB-UMPYDWHISA-N. The full InChI is InChI=1S/C22H29N7O3/c1-2-25-22(31)15-10-11-17(32-15)29-12-26-18-19(23)27-16(28-21(18)29)5-3-4-13-6-8-14(9-7-13)20(24)30/h12-15,17H,2,4,6-11H2,1H3,(H2,24,30)(H,25,31)(H2,23,27,28)/t13?,14?,15-,17+/m0/s1.
What are the key properties of (2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide?
(2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[6-amino-2-[3-(4-carbamoylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyloxolane-2-carboxamide is sourced from PubChem (CID 142232067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).