[4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C49H67N13O13 — CID 160867302

IUPAC[4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCC(COC(=O)OC)CC4)nc32)C(O)[C@H]1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCN(C(=O)OC(C)(C)C)CC4)nc32)C(O)[C@H]1O
InChIInChI=1S/C25H35N7O6.C24H32N6O7/c1-5-27-22(35)19-17(33)18(34)23(37-19)32-13-28-16-20(26)29-15(30-21(16)32)8-6-7-14-9-11-31(12-10-14)24(36)38-25(2,3)4;1-3-26-22(33)19-17(31)18(32)23(37-19)30-12-27-16-20(25)28-15(29-21(16)30)6-4-5-13-7-9-14(10-8-13)11-36-24(34)35-2/h13-14,17-19,23,33-34H,5,7,9-12H2,1-4H3,(H,27,35)(H2,26,29,30);12-14,17-19,23,31-32H,3,5,7-11H2,1-2H3,(H,26,33)(H2,25,28,29)/t17-,18?,19+,23-;13?,14?,17-,18?,19+,23-/m11/s1
InChIKeySLHBDJHUTYKQKZ-GFBWBPSTSA-N
MW1046.15 g/mol
LogP1.05
Rot. Bonds10

About [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

[4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 160867302) has the molecular formula C49H67N13O13 and a molecular weight of 1046.15 g/mol. Its IUPAC name is [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
PubChem CID160867302
Molecular FormulaC49H67N13O13
Molecular Weight1046.15 g/mol
Exact Mass1045.50
IUPAC Name[4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCC(COC(=O)OC)CC4)nc32)C(O)[C@H]1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCN(C(=O)OC(C)(C)C)CC4)nc32)C(O)[C@H]1O
InChIInChI=1S/C25H35N7O6.C24H32N6O7/c1-5-27-22(35)19-17(33)18(34)23(37-19)32-13-28-16-20(26)29-15(30-21(16)32)8-6-7-14-9-11-31(12-10-14)24(36)38-25(2,3)4;1-3-26-22(33)19-17(31)18(32)23(37-19)30-12-27-16-20(25)28-15(29-21(16)30)6-4-5-13-7-9-14(10-8-13)11-36-24(34)35-2/h13-14,17-19,23,33-34H,5,7,9-12H2,1-4H3,(H,27,35)(H2,26,29,30);12-14,17-19,23,31-32H,3,5,7-11H2,1-2H3,(H,26,33)(H2,25,28,29)/t17-,18?,19+,23-;13?,14?,17-,18?,19+,23-/m11/s1
InChIKeySLHBDJHUTYKQKZ-GFBWBPSTSA-N
XLogP1.05
TPSA361.89 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.15
LogP ≤ 51.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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
(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
ethane;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 91258556
[4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;(2S,3R,5R)-5-[6-amino-2-[2-[(1S,3S)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;ethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate;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 161382415
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
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
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
(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
benzyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 58225230
5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67280790
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
cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42642611

Frequently Asked Questions

What is the IUPAC name of [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The IUPAC name of [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 160867302) is [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The canonical SMILES for [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCC(COC(=O)OC)CC4)nc32)C(O)[C@H]1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCN(C(=O)OC(C)(C)C)CC4)nc32)C(O)[C@H]1O.
What is the InChIKey of [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The InChIKey is SLHBDJHUTYKQKZ-GFBWBPSTSA-N. The full InChI is InChI=1S/C25H35N7O6.C24H32N6O7/c1-5-27-22(35)19-17(33)18(34)23(37-19)32-13-28-16-20(26)29-15(30-21(16)32)8-6-7-14-9-11-31(12-10-14)24(36)38-25(2,3)4;1-3-26-22(33)19-17(31)18(32)23(37-19)30-12-27-16-20(25)28-15(29-21(16)30)6-4-5-13-7-9-14(10-8-13)11-36-24(34)35-2/h13-14,17-19,23,33-34H,5,7,9-12H2,1-4H3,(H,27,35)(H2,26,29,30);12-14,17-19,23,31-32H,3,5,7-11H2,1-2H3,(H,26,33)(H2,25,28,29)/t17-,18?,19+,23-;13?,14?,17-,18?,19+,23-/m11/s1.
What are the key properties of [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
[4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 1046.15 g/mol, XLogP of 1.05, 10 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexyl]methyl methyl carbonate;tert-butyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 160867302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).