tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

C133H150N12O34S5 — CID 159205213

IUPACtert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCOc1ccccc1[C@H](CO)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)CS(=O)(=O)C3(C)CC3)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)OC(C)(C)C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.Cc1c(-c2ncco2)sc2[nH]c(=O)n(C3(C(=O)OC(C)(C)C)CC3)c(=O)c12
InChIInChI=1S/C35H39N3O9S2.C34H39N3O8S.C30H31N3O8S.C18H19N3O5S.C16H22O4/c1-20-28-31(40)38(35(12-13-35)27(39)19-49(42,43)34(2)10-11-34)33(41)37(32(28)48-29(20)30-36-14-15-45-30)18-26(24-6-4-5-7-25(24)44-3)47-23-16-21-8-9-22(17-23)46-21;1-19-26-29(38)37(34(12-13-34)31(39)45-33(2,3)4)32(40)36(30(26)46-27(19)28-35-14-15-42-28)18-25(23-8-6-7-9-24(23)41-5)44-22-16-20-10-11-21(17-22)43-20;1-16-23-26(34)33(30(9-10-30)28(35)36)29(37)32(27(23)42-24(16)25-31-11-12-39-25)15-22(20-5-3-4-6-21(20)38-2)41-19-13-17-7-8-18(14-19)40-17;1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5-6-18)15(23)26-17(2,3)4;1-18-15-5-3-2-4-14(15)16(10-17)20-13-8-11-6-7-12(9-13)19-11/h4-7,14-15,21-23,26H,8-13,16-19H2,1-3H3;6-9,14-15,20-22,25H,10-13,16-18H2,1-5H3;3-6,11-12,17-19,22H,7-10,13-15H2,1-2H3,(H,35,36);7-8H,5-6H2,1-4H3,(H,20,24);2-5,11-13,16-17H,6-10H2,1H3/t21-,22+,23?,26-;20-,21+,22?,25-;17-,18+,19?,22-;;11-,12+,13?,16-/m000.0/s1
InChIKeyKPUGHQCTCMIPMN-CCOCYUFDSA-N
MW2621.05 g/mol
LogP19.42
Rot. Bonds38

About tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 159205213) has the molecular formula C133H150N12O34S5 and a molecular weight of 2621.05 g/mol. Its IUPAC name is tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID159205213
Molecular FormulaC133H150N12O34S5
Molecular Weight2621.05 g/mol
Exact Mass2618.90
IUPAC Nametert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCOc1ccccc1[C@H](CO)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)CS(=O)(=O)C3(C)CC3)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)OC(C)(C)C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.Cc1c(-c2ncco2)sc2[nH]c(=O)n(C3(C(=O)OC(C)(C)C)CC3)c(=O)c12
InChIInChI=1S/C35H39N3O9S2.C34H39N3O8S.C30H31N3O8S.C18H19N3O5S.C16H22O4/c1-20-28-31(40)38(35(12-13-35)27(39)19-49(42,43)34(2)10-11-34)33(41)37(32(28)48-29(20)30-36-14-15-45-30)18-26(24-6-4-5-7-25(24)44-3)47-23-16-21-8-9-22(17-23)46-21;1-19-26-29(38)37(34(12-13-34)31(39)45-33(2,3)4)32(40)36(30(26)46-27(19)28-35-14-15-42-28)18-25(23-8-6-7-9-24(23)41-5)44-22-16-20-10-11-21(17-22)43-20;1-16-23-26(34)33(30(9-10-30)28(35)36)29(37)32(27(23)42-24(16)25-31-11-12-39-25)15-22(20-5-3-4-6-21(20)38-2)41-19-13-17-7-8-18(14-19)40-17;1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5-6-18)15(23)26-17(2,3)4;1-18-15-5-3-2-4-14(15)16(10-17)20-13-8-11-6-7-12(9-13)19-11/h4-7,14-15,21-23,26H,8-13,16-19H2,1-3H3;6-9,14-15,20-22,25H,10-13,16-18H2,1-5H3;3-6,11-12,17-19,22H,7-10,13-15H2,1-2H3,(H,35,36);7-8H,5-6H2,1-4H3,(H,20,24);2-5,11-13,16-17H,6-10H2,1H3/t21-,22+,23?,26-;20-,21+,22?,25-;17-,18+,19?,22-;;11-,12+,13?,16-/m000.0/s1
InChIKeyKPUGHQCTCMIPMN-CCOCYUFDSA-N
XLogP19.42
TPSA563.08 Ų
H-Bond Donors3
H-Bond Acceptors48
Rotatable Bonds38
Heavy Atoms184
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002621.05
LogP ≤ 519.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1048

Analyze tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (CID 159205213) is tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is COc1ccccc1[C@H](CO)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)CS(=O)(=O)C3(C)CC3)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)OC(C)(C)C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.Cc1c(-c2ncco2)sc2[nH]c(=O)n(C3(C(=O)OC(C)(C)C)CC3)c(=O)c12.
What is the InChIKey of tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is KPUGHQCTCMIPMN-CCOCYUFDSA-N. The full InChI is InChI=1S/C35H39N3O9S2.C34H39N3O8S.C30H31N3O8S.C18H19N3O5S.C16H22O4/c1-20-28-31(40)38(35(12-13-35)27(39)19-49(42,43)34(2)10-11-34)33(41)37(32(28)48-29(20)30-36-14-15-45-30)18-26(24-6-4-5-7-25(24)44-3)47-23-16-21-8-9-22(17-23)46-21;1-19-26-29(38)37(34(12-13-34)31(39)45-33(2,3)4)32(40)36(30(26)46-27(19)28-35-14-15-42-28)18-25(23-8-6-7-9-24(23)41-5)44-22-16-20-10-11-21(17-22)43-20;1-16-23-26(34)33(30(9-10-30)28(35)36)29(37)32(27(23)42-24(16)25-31-11-12-39-25)15-22(20-5-3-4-6-21(20)38-2)41-19-13-17-7-8-18(14-19)40-17;1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5-6-18)15(23)26-17(2,3)4;1-18-15-5-3-2-4-14(15)16(10-17)20-13-8-11-6-7-12(9-13)19-11/h4-7,14-15,21-23,26H,8-13,16-19H2,1-3H3;6-9,14-15,20-22,25H,10-13,16-18H2,1-5H3;3-6,11-12,17-19,22H,7-10,13-15H2,1-2H3,(H,35,36);7-8H,5-6H2,1-4H3,(H,20,24);2-5,11-13,16-17H,6-10H2,1H3/t21-,22+,23?,26-;20-,21+,22?,25-;17-,18+,19?,22-;;11-,12+,13?,16-/m000.0/s1.
What are the key properties of tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?
tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 2621.05 g/mol, XLogP of 19.42, 38 rotatable bonds, 3 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159205213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).