(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C153H191N47O41 — CID 161426419

IUPAC(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-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#CCC4CCN(C(=O)OC5CCNC5=O)CC4)nc32)C(O)[C@H]1O.Nc1nc(C#CCC2CCN(C(=O)OC3CC(=O)N3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CCC(=O)N3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CCNC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CCOC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CNC3=O)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O
InChIInChI=1S/C26H32N8O7.C26H34N8O6.C26H33N7O7.2C25H30N8O7.C25H32N8O7/c27-22-18-23(34(12-28-18)25-20(37)19(36)21(41-25)24(38)29-14-4-5-14)31-15(30-22)3-1-2-13-8-10-33(11-9-13)26(39)40-17-7-6-16(35)32-17;27-22-18-23(34(13-29-18)25-20(36)19(35)21(40-25)24(37)30-15-4-5-15)32-17(31-22)3-1-2-14-7-10-33(11-8-14)26(38)39-16-6-9-28-12-16;27-22-18-23(33(13-28-18)25-20(35)19(34)21(40-25)24(36)29-15-4-5-15)31-17(30-22)3-1-2-14-6-9-32(10-7-14)26(37)39-16-8-11-38-12-16;26-20-16-21(33(11-28-16)24-18(35)17(34)19(40-24)23(37)29-13-4-5-13)31-15(30-20)3-1-2-12-6-8-32(9-7-12)25(38)39-14-10-27-22(14)36;26-21-17-22(33(11-27-17)24-19(36)18(35)20(40-24)23(37)28-13-4-5-13)30-14(29-21)3-1-2-12-6-8-32(9-7-12)25(38)39-16-10-15(34)31-16;1-2-27-23(37)19-17(34)18(35)24(40-19)33-12-29-16-20(26)30-15(31-21(16)33)5-3-4-13-7-10-32(11-8-13)25(38)39-14-6-9-28-22(14)36/h12-14,17,19-21,25,36-37H,2,4-11H2,(H,29,38)(H,32,35)(H2,27,30,31);13-16,19-21,25,28,35-36H,2,4-12H2,(H,30,37)(H2,27,31,32);13-16,19-21,25,34-35H,2,4-12H2,(H,29,36)(H2,27,30,31);11-14,17-19,24,34-35H,2,4-10H2,(H,27,36)(H,29,37)(H2,26,30,31);11-13,16,18-20,24,35-36H,2,4-10H2,(H,28,37)(H,31,34)(H2,26,29,30);12-14,17-19,24,34-35H,2,4,6-11H2,1H3,(H,27,37)(H,28,36)(H2,26,30,31)/t17?,19-,20?,21+,25-;2*16?,19-,20?,21+,25-;14?,17-,18?,19+,24-;16?,18-,19?,20+,24-;14?,17-,18?,19+,24-/m111111/s1
InChIKeyVXKMAFALOOHWDZ-SLNYJXEMSA-N
MW3344.50 g/mol
LogP-6.14
Rot. Bonds30

About (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 161426419) has the molecular formula C153H191N47O41 and a molecular weight of 3344.50 g/mol. Its IUPAC name is (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
PubChem CID161426419
Molecular FormulaC153H191N47O41
Molecular Weight3344.50 g/mol
Exact Mass3342.43
IUPAC Name(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-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#CCC4CCN(C(=O)OC5CCNC5=O)CC4)nc32)C(O)[C@H]1O.Nc1nc(C#CCC2CCN(C(=O)OC3CC(=O)N3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CCC(=O)N3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CCNC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CCOC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CNC3=O)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O
InChIInChI=1S/C26H32N8O7.C26H34N8O6.C26H33N7O7.2C25H30N8O7.C25H32N8O7/c27-22-18-23(34(12-28-18)25-20(37)19(36)21(41-25)24(38)29-14-4-5-14)31-15(30-22)3-1-2-13-8-10-33(11-9-13)26(39)40-17-7-6-16(35)32-17;27-22-18-23(34(13-29-18)25-20(36)19(35)21(40-25)24(37)30-15-4-5-15)32-17(31-22)3-1-2-14-7-10-33(11-8-14)26(38)39-16-6-9-28-12-16;27-22-18-23(33(13-28-18)25-20(35)19(34)21(40-25)24(36)29-15-4-5-15)31-17(30-22)3-1-2-14-6-9-32(10-7-14)26(37)39-16-8-11-38-12-16;26-20-16-21(33(11-28-16)24-18(35)17(34)19(40-24)23(37)29-13-4-5-13)31-15(30-20)3-1-2-12-6-8-32(9-7-12)25(38)39-14-10-27-22(14)36;26-21-17-22(33(11-27-17)24-19(36)18(35)20(40-24)23(37)28-13-4-5-13)30-14(29-21)3-1-2-12-6-8-32(9-7-12)25(38)39-16-10-15(34)31-16;1-2-27-23(37)19-17(34)18(35)24(40-19)33-12-29-16-20(26)30-15(31-21(16)33)5-3-4-13-7-10-32(11-8-13)25(38)39-14-6-9-28-22(14)36/h12-14,17,19-21,25,36-37H,2,4-11H2,(H,29,38)(H,32,35)(H2,27,30,31);13-16,19-21,25,28,35-36H,2,4-12H2,(H,30,37)(H2,27,31,32);13-16,19-21,25,34-35H,2,4-12H2,(H,29,36)(H2,27,30,31);11-14,17-19,24,34-35H,2,4-10H2,(H,27,36)(H,29,37)(H2,26,30,31);11-13,16,18-20,24,35-36H,2,4-10H2,(H,28,37)(H,31,34)(H2,26,29,30);12-14,17-19,24,34-35H,2,4,6-11H2,1H3,(H,27,37)(H,28,36)(H2,26,30,31)/t17?,19-,20?,21+,25-;2*16?,19-,20?,21+,25-;14?,17-,18?,19+,24-;16?,18-,19?,20+,24-;14?,17-,18?,19+,24-/m111111/s1
InChIKeyVXKMAFALOOHWDZ-SLNYJXEMSA-N
XLogP-6.14
TPSA1205.36 Ų
H-Bond Donors29
H-Bond Acceptors72
Rotatable Bonds30
Heavy Atoms241
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003344.50
LogP ≤ 5-6.14
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1072

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
(2-oxopyrrolidin-3-yl)methyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42641831
cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42640915
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
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
(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-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
(1-methylpyrrolidin-3-yl)methyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42642061
(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 58092452
(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 58092479
[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
cyclobutylmethyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25093737

Frequently Asked Questions

What is the IUPAC name of (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The IUPAC name of (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 161426419) is (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The canonical SMILES for (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-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#CCC4CCN(C(=O)OC5CCNC5=O)CC4)nc32)C(O)[C@H]1O.Nc1nc(C#CCC2CCN(C(=O)OC3CC(=O)N3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CCC(=O)N3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CCNC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CCOC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.Nc1nc(C#CCC2CCN(C(=O)OC3CNC3=O)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.
What is the InChIKey of (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
The InChIKey is VXKMAFALOOHWDZ-SLNYJXEMSA-N. The full InChI is InChI=1S/C26H32N8O7.C26H34N8O6.C26H33N7O7.2C25H30N8O7.C25H32N8O7/c27-22-18-23(34(12-28-18)25-20(37)19(36)21(41-25)24(38)29-14-4-5-14)31-15(30-22)3-1-2-13-8-10-33(11-9-13)26(39)40-17-7-6-16(35)32-17;27-22-18-23(34(13-29-18)25-20(36)19(35)21(40-25)24(37)30-15-4-5-15)32-17(31-22)3-1-2-14-7-10-33(11-8-14)26(38)39-16-6-9-28-12-16;27-22-18-23(33(13-28-18)25-20(35)19(34)21(40-25)24(36)29-15-4-5-15)31-17(30-22)3-1-2-14-6-9-32(10-7-14)26(37)39-16-8-11-38-12-16;26-20-16-21(33(11-28-16)24-18(35)17(34)19(40-24)23(37)29-13-4-5-13)31-15(30-20)3-1-2-12-6-8-32(9-7-12)25(38)39-14-10-27-22(14)36;26-21-17-22(33(11-27-17)24-19(36)18(35)20(40-24)23(37)28-13-4-5-13)30-14(29-21)3-1-2-12-6-8-32(9-7-12)25(38)39-16-10-15(34)31-16;1-2-27-23(37)19-17(34)18(35)24(40-19)33-12-29-16-20(26)30-15(31-21(16)33)5-3-4-13-7-10-32(11-8-13)25(38)39-14-6-9-28-22(14)36/h12-14,17,19-21,25,36-37H,2,4-11H2,(H,29,38)(H,32,35)(H2,27,30,31);13-16,19-21,25,28,35-36H,2,4-12H2,(H,30,37)(H2,27,31,32);13-16,19-21,25,34-35H,2,4-12H2,(H,29,36)(H2,27,30,31);11-14,17-19,24,34-35H,2,4-10H2,(H,27,36)(H,29,37)(H2,26,30,31);11-13,16,18-20,24,35-36H,2,4-10H2,(H,28,37)(H,31,34)(H2,26,29,30);12-14,17-19,24,34-35H,2,4,6-11H2,1H3,(H,27,37)(H,28,36)(H2,26,30,31)/t17?,19-,20?,21+,25-;2*16?,19-,20?,21+,25-;14?,17-,18?,19+,24-;16?,18-,19?,20+,24-;14?,17-,18?,19+,24-/m111111/s1.
What are the key properties of (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?
(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 3344.50 g/mol, XLogP of -6.14, 30 rotatable bonds, 29 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(5-oxopyrrolidin-2-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;pyrrolidin-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 161426419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).