(2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C47H65N15O13S — CID 157266829

IUPAC(2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(=O)N4CCN(S(C)(=O)=O)CC4)nc32)C(O)[C@H]1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(CC)CC)nc(C#CCC4CCN(C(=O)OC)CC4)nc32)C(O)[C@H]1O
InChIInChI=1S/C27H39N7O6.C20H26N8O7S/c1-5-17(6-2)30-23-19-24(34(15-29-19)26-21(36)20(35)22(40-26)25(37)28-7-3)32-18(31-23)10-8-9-16-11-13-33(14-12-16)27(38)39-4;1-3-22-19(32)16-14(30)15(31)20(35-16)28-10-23-13-17(21)24-11(25-18(13)28)4-5-12(29)26-6-8-27(9-7-26)36(2,33)34/h15-17,20-22,26,35-36H,5-7,9,11-14H2,1-4H3,(H,28,37)(H,30,31,32);10,14-16,20,30-31H,3,6-9H2,1-2H3,(H,22,32)(H2,21,24,25)/t20-,21?,22+,26-;14-,15?,16+,20-/m11/s1
InChIKeyAYBZVHIHTCFTBQ-BEXVNSQJSA-N
MW1080.20 g/mol
LogP-1.98
Rot. Bonds12

About (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

(2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 157266829) has the molecular formula C47H65N15O13S and a molecular weight of 1080.20 g/mol. Its IUPAC name is (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
PubChem CID157266829
Molecular FormulaC47H65N15O13S
Molecular Weight1080.20 g/mol
Exact Mass1079.46
IUPAC Name(2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(=O)N4CCN(S(C)(=O)=O)CC4)nc32)C(O)[C@H]1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(CC)CC)nc(C#CCC4CCN(C(=O)OC)CC4)nc32)C(O)[C@H]1O
InChIInChI=1S/C27H39N7O6.C20H26N8O7S/c1-5-17(6-2)30-23-19-24(34(15-29-19)26-21(36)20(35)22(40-26)25(37)28-7-3)32-18(31-23)10-8-9-16-11-13-33(14-12-16)27(38)39-4;1-3-22-19(32)16-14(30)15(31)20(35-16)28-10-23-13-17(21)24-11(25-18(13)28)4-5-12(29)26-6-8-27(9-7-26)36(2,33)34/h15-17,20-22,26,35-36H,5-7,9,11-14H2,1-4H3,(H,28,37)(H,30,31,32);10,14-16,20,30-31H,3,6-9H2,1-2H3,(H,22,32)(H2,21,24,25)/t20-,21?,22+,26-;14-,15?,16+,20-/m11/s1
InChIKeyAYBZVHIHTCFTBQ-BEXVNSQJSA-N
XLogP-1.98
TPSA370.06 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.20
LogP ≤ 5-1.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

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
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-[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
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
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
(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,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
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
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
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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The IUPAC name of (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 157266829) is (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The canonical SMILES for (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(=O)N4CCN(S(C)(=O)=O)CC4)nc32)C(O)[C@H]1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(CC)CC)nc(C#CCC4CCN(C(=O)OC)CC4)nc32)C(O)[C@H]1O.
What is the InChIKey of (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The InChIKey is AYBZVHIHTCFTBQ-BEXVNSQJSA-N. The full InChI is InChI=1S/C27H39N7O6.C20H26N8O7S/c1-5-17(6-2)30-23-19-24(34(15-29-19)26-21(36)20(35)22(40-26)25(37)28-7-3)32-18(31-23)10-8-9-16-11-13-33(14-12-16)27(38)39-4;1-3-22-19(32)16-14(30)15(31)20(35-16)28-10-23-13-17(21)24-11(25-18(13)28)4-5-12(29)26-6-8-27(9-7-26)36(2,33)34/h15-17,20-22,26,35-36H,5-7,9,11-14H2,1-4H3,(H,28,37)(H,30,31,32);10,14-16,20,30-31H,3,6-9H2,1-2H3,(H,22,32)(H2,21,24,25)/t20-,21?,22+,26-;14-,15?,16+,20-/m11/s1.
What are the key properties of (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
(2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 1080.20 g/mol, XLogP of -1.98, 12 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 157266829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).