[(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane

C43H52N8O12S2 — CID 158660329

About [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane

[(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane (PubChem CID 158660329) has the molecular formula C43H52N8O12S2 and a molecular weight of 937.07 g/mol. Its IUPAC name is [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane.

Molecular Properties

• Compound Name: [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane
• PubChem CID: 158660329
• Molecular Formula: C43H52N8O12S2
• Molecular Weight: 937.07 g/mol
• Exact Mass: 936.31
• IUPAC Name: [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane
• SMILES: C.CC[C@H]1OC(OC(C)=O)[C@H](OC(=O)c2ccccc2)C1(C)C.CC[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](OC(=O)c2ccccc2)C1(C)C.Nc1nc2[nH]c(=O)sc2c(=O)[nH]1
• InChI: InChI=1S/C20H22N4O5S.C17H22O5.C5H4N4O2S.CH4/c1-4-11-20(2,3)13(29-17(26)10-8-6-5-7-9-10)16(28-11)24-14-12(30-19(24)27)15(25)23-18(21)22-14;1-5-13-17(3,4)14(16(21-13)20-11(2)18)22-15(19)12-9-7-6-8-10-12;6-4-7-2-1(3(10)9-4)12-5(11)8-2;/h5-9,11,13,16H,4H2,1-3H3,(H3,21,22,23,25);6-10,13-14,16H,5H2,1-4H3;(H4,6,7,8,9,10,11);1H4/t11-,13+,16-;13-,14+,16?;;/m11../s1
• InChIKey: ICRDKXBOLYDRCM-FIUASUCZSA-N
• XLogP: 5.12
• TPSA: 295.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.07
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane?

The IUPAC name of [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane (CID 158660329) is [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane.

What is the SMILES notation for [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane?

The canonical SMILES for [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane is C.CC[C@H]1OC(OC(C)=O)[C@H](OC(=O)c2ccccc2)C1(C)C.CC[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](OC(=O)c2ccccc2)C1(C)C.Nc1nc2[nH]c(=O)sc2c(=O)[nH]1.

What is the InChIKey of [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane?

The InChIKey is ICRDKXBOLYDRCM-FIUASUCZSA-N. The full InChI is InChI=1S/C20H22N4O5S.C17H22O5.C5H4N4O2S.CH4/c1-4-11-20(2,3)13(29-17(26)10-8-6-5-7-9-10)16(28-11)24-14-12(30-19(24)27)15(25)23-18(21)22-14;1-5-13-17(3,4)14(16(21-13)20-11(2)18)22-15(19)12-9-7-6-8-10-12;6-4-7-2-1(3(10)9-4)12-5(11)8-2;/h5-9,11,13,16H,4H2,1-3H3,(H3,21,22,23,25);6-10,13-14,16H,5H2,1-4H3;(H4,6,7,8,9,10,11);1H4/t11-,13+,16-;13-,14+,16?;;/m11../s1.

What are the key properties of [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane?

[(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane has a molecular weight of 937.07 g/mol, XLogP of 5.12, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane is sourced from PubChem (CID 158660329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).