2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate

C149H162ClN29O45 — CID 157085364

IUPAC2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate
SMILESC#C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(C#N)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(C(N)=O)nc32)[C@@H]1O.C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(C(N)=O)nc32)[C@@H]1O
InChIInChI=1S/C38H46ClN5O11.C34H38N6O9.C29H30N6O7.C25H26N6O9.C23H22N6O9/c1-12-37(11)25(20-51-38(22(3)45,31(47)50-13-2)19-24-17-15-14-16-18-24)53-30(27(37)52-23(4)46)43-21-40-26-28(43)41-32(39)42-29(26)44(33(48)54-35(5,6)7)34(49)55-36(8,9)10;1-9-33(8)23(18-46-34(20(3)41,30(43)45-10-2)16-22-14-12-11-13-15-22)48-29(26(33)47-21(4)42)40-19-36-25-27(37-24(17-35)38-28(25)40)39-31(44)49-32(5,6)7;1-6-28(5)20(15-40-29(17(3)36,27(38)39-7-2)13-19-11-9-8-10-12-19)42-26(23(28)41-18(4)37)35-16-32-22-24(31)33-21(14-30)34-25(22)35;1-3-24(37)14(11-39-25(22(34)35,23(36)38-4-2)10-13-8-6-5-7-9-13)40-21(16(24)32)31-12-28-15-17(26)29-19(18(27)33)30-20(15)31;1-2-22(36)12(9-37-23(20(32)33,21(34)35)8-11-6-4-3-5-7-11)38-19(14(22)30)29-10-26-13-15(24)27-17(16(25)31)28-18(13)29/h1,14-18,21,25,27,30H,13,19-20H2,2-11H3;1,11-15,19,23,26,29H,10,16,18H2,2-8H3,(H,37,38,39,44);1,8-12,16,20,23,26H,7,13,15H2,2-5H3,(H2,31,33,34);1,5-9,12,14,16,21,32,37H,4,10-11H2,2H3,(H2,27,33)(H,34,35)(H2,26,29,30);1,3-7,10,12,14,19,30,36H,8-9H2,(H2,25,31)(H,32,33)(H,34,35)(H2,24,27,28)/t25-,27+,30-,37+,38?;23-,26+,29-,33+,34?;20-,23+,26-,28+,29?;14-,16+,21-,24-,25?;12-,14+,19-,22-/m11111/s1
InChIKeyAEAHKLWFHHAPSY-MZKZFHBISA-N
MW3114.55 g/mol
LogP8.41
Rot. Bonds51

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate

2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate (PubChem CID 157085364) has the molecular formula C149H162ClN29O45 and a molecular weight of 3114.55 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate
PubChem CID157085364
Molecular FormulaC149H162ClN29O45
Molecular Weight3114.55 g/mol
Exact Mass3112.10
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate
SMILESC#C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(C#N)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(C(N)=O)nc32)[C@@H]1O.C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(C(N)=O)nc32)[C@@H]1O
InChIInChI=1S/C38H46ClN5O11.C34H38N6O9.C29H30N6O7.C25H26N6O9.C23H22N6O9/c1-12-37(11)25(20-51-38(22(3)45,31(47)50-13-2)19-24-17-15-14-16-18-24)53-30(27(37)52-23(4)46)43-21-40-26-28(43)41-32(39)42-29(26)44(33(48)54-35(5,6)7)34(49)55-36(8,9)10;1-9-33(8)23(18-46-34(20(3)41,30(43)45-10-2)16-22-14-12-11-13-15-22)48-29(26(33)47-21(4)42)40-19-36-25-27(37-24(17-35)38-28(25)40)39-31(44)49-32(5,6)7;1-6-28(5)20(15-40-29(17(3)36,27(38)39-7-2)13-19-11-9-8-10-12-19)42-26(23(28)41-18(4)37)35-16-32-22-24(31)33-21(14-30)34-25(22)35;1-3-24(37)14(11-39-25(22(34)35,23(36)38-4-2)10-13-8-6-5-7-9-13)40-21(16(24)32)31-12-28-15-17(26)29-19(18(27)33)30-20(15)31;1-2-22(36)12(9-37-23(20(32)33,21(34)35)8-11-6-4-3-5-7-11)38-19(14(22)30)29-10-26-13-15(24)27-17(16(25)31)28-18(13)29/h1,14-18,21,25,27,30H,13,19-20H2,2-11H3;1,11-15,19,23,26,29H,10,16,18H2,2-8H3,(H,37,38,39,44);1,8-12,16,20,23,26H,7,13,15H2,2-5H3,(H2,31,33,34);1,5-9,12,14,16,21,32,37H,4,10-11H2,2H3,(H2,27,33)(H,34,35)(H2,26,29,30);1,3-7,10,12,14,19,30,36H,8-9H2,(H2,25,31)(H,32,33)(H,34,35)(H2,24,27,28)/t25-,27+,30-,37+,38?;23-,26+,29-,33+,34?;20-,23+,26-,28+,29?;14-,16+,21-,24-,25?;12-,14+,19-,22-/m11111/s1
InChIKeyAEAHKLWFHHAPSY-MZKZFHBISA-N
XLogP8.41
TPSA1044.42 Ų
H-Bond Donors13
H-Bond Acceptors67
Rotatable Bonds51
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003114.55
LogP ≤ 58.41
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1067

Analyze 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate (CID 157085364) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate is C#C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2ccccc2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(C#N)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(C(N)=O)nc32)[C@@H]1O.C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(C(N)=O)nc32)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate?
The InChIKey is AEAHKLWFHHAPSY-MZKZFHBISA-N. The full InChI is InChI=1S/C38H46ClN5O11.C34H38N6O9.C29H30N6O7.C25H26N6O9.C23H22N6O9/c1-12-37(11)25(20-51-38(22(3)45,31(47)50-13-2)19-24-17-15-14-16-18-24)53-30(27(37)52-23(4)46)43-21-40-26-28(43)41-32(39)42-29(26)44(33(48)54-35(5,6)7)34(49)55-36(8,9)10;1-9-33(8)23(18-46-34(20(3)41,30(43)45-10-2)16-22-14-12-11-13-15-22)48-29(26(33)47-21(4)42)40-19-36-25-27(37-24(17-35)38-28(25)40)39-31(44)49-32(5,6)7;1-6-28(5)20(15-40-29(17(3)36,27(38)39-7-2)13-19-11-9-8-10-12-19)42-26(23(28)41-18(4)37)35-16-32-22-24(31)33-21(14-30)34-25(22)35;1-3-24(37)14(11-39-25(22(34)35,23(36)38-4-2)10-13-8-6-5-7-9-13)40-21(16(24)32)31-12-28-15-17(26)29-19(18(27)33)30-20(15)31;1-2-22(36)12(9-37-23(20(32)33,21(34)35)8-11-6-4-3-5-7-11)38-19(14(22)30)29-10-26-13-15(24)27-17(16(25)31)28-18(13)29/h1,14-18,21,25,27,30H,13,19-20H2,2-11H3;1,11-15,19,23,26,29H,10,16,18H2,2-8H3,(H,37,38,39,44);1,8-12,16,20,23,26H,7,13,15H2,2-5H3,(H2,31,33,34);1,5-9,12,14,16,21,32,37H,4,10-11H2,2H3,(H2,27,33)(H,34,35)(H2,26,29,30);1,3-7,10,12,14,19,30,36H,8-9H2,(H2,25,31)(H,32,33)(H,34,35)(H2,24,27,28)/t25-,27+,30-,37+,38?;23-,26+,29-,33+,34?;20-,23+,26-,28+,29?;14-,16+,21-,24-,25?;12-,14+,19-,22-/m11111/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate?
2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate has a molecular weight of 3114.55 g/mol, XLogP of 8.41, 51 rotatable bonds, 13 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzyl-3-ethoxy-3-oxopropanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-carbamoylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate is sourced from PubChem (CID 157085364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).