[(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate

C20H30N4O8SSi — CID 136593115

About [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 136593115) has the molecular formula C20H30N4O8SSi and a molecular weight of 514.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
• PubChem CID: 136593115
• Molecular Formula: C20H30N4O8SSi
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.16
• IUPAC Name: [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C20H30N4O8SSi/c1-9(25)30-12-11(8-29-34(6,7)20(3,4)5)32-17(13(12)31-10(2)26)24-15-14(33-19(24)28)16(27)23-18(21)22-15/h11-13,17H,8H2,1-7H3,(H3,21,22,23,27)/t11-,12-,13-,17-/m1/s1
• InChIKey: YGDYAVPGMUYNIS-HPTBWKMGSA-N
• XLogP: 1.51
• TPSA: 164.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate (CID 136593115) is [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate?

The InChIKey is YGDYAVPGMUYNIS-HPTBWKMGSA-N. The full InChI is InChI=1S/C20H30N4O8SSi/c1-9(25)30-12-11(8-29-34(6,7)20(3,4)5)32-17(13(12)31-10(2)26)24-15-14(33-19(24)28)16(27)23-18(21)22-15/h11-13,17H,8H2,1-7H3,(H3,21,22,23,27)/t11-,12-,13-,17-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate?

[(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 514.63 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 136593115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).