[(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate

C28H36N8O12S2 — CID 159099444

About [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate

[(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate (PubChem CID 159099444) has the molecular formula C28H36N8O12S2 and a molecular weight of 740.77 g/mol. Its IUPAC name is [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate
• PubChem CID: 159099444
• Molecular Formula: C28H36N8O12S2
• Molecular Weight: 740.77 g/mol
• Exact Mass: 740.19
• IUPAC Name: [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate
• SMILES: CC[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)O1.CC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1.Nc1nc2[nH]c(=O)sc2c(=O)[nH]1
• InChI: InChI=1S/C13H16N4O5S.C10H16O5.C5H4N4O2S/c1-3-6-4-7(21-5(2)18)11(22-6)17-9-8(23-13(17)20)10(19)16-12(14)15-9;1-4-8-5-9(13-6(2)11)10(15-8)14-7(3)12;6-4-7-2-1(3(10)9-4)12-5(11)8-2/h6-7,11H,3-4H2,1-2H3,(H3,14,15,16,19);8-10H,4-5H2,1-3H3;(H4,6,7,8,9,10,11)/t6-,7-,11-;8-,9-,10-;/m11./s1
• InChIKey: KDCBCZRCCKOVAI-ULQWGNICSA-N
• XLogP: 0.62
• TPSA: 295.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.77
LogP ≤ 5	0.62
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 [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate?

The IUPAC name of [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate (CID 159099444) is [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate?

The canonical SMILES for [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate is CC[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)O1.CC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1.Nc1nc2[nH]c(=O)sc2c(=O)[nH]1.

What is the InChIKey of [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate?

The InChIKey is KDCBCZRCCKOVAI-ULQWGNICSA-N. The full InChI is InChI=1S/C13H16N4O5S.C10H16O5.C5H4N4O2S/c1-3-6-4-7(21-5(2)18)11(22-6)17-9-8(23-13(17)20)10(19)16-12(14)15-9;1-4-8-5-9(13-6(2)11)10(15-8)14-7(3)12;6-4-7-2-1(3(10)9-4)12-5(11)8-2/h6-7,11H,3-4H2,1-2H3,(H3,14,15,16,19);8-10H,4-5H2,1-3H3;(H4,6,7,8,9,10,11)/t6-,7-,11-;8-,9-,10-;/m11./s1.

What are the key properties of [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate?

[(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate has a molecular weight of 740.77 g/mol, XLogP of 0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5R)-2-acetyloxy-5-ethyloxolan-3-yl] acetate;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-ethyloxolan-3-yl] acetate is sourced from PubChem (CID 159099444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).