[(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

C19H22N8O3S4 — CID 161199365

About [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

[(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (PubChem CID 161199365) has the molecular formula C19H22N8O3S4 and a molecular weight of 538.71 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
• PubChem CID: 161199365
• Molecular Formula: C19H22N8O3S4
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.07
• IUPAC Name: [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
• SMILES: CC[C@H]1O[C@@H](n2c(=S)sc3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1C.Nc1ncc2sc(=S)[nH]c2n1
• InChI: InChI=1S/C14H18N4O3S2.C5H4N4S2/c1-4-8-6(2)10(20-7(3)19)12(21-8)18-11-9(23-14(18)22)5-16-13(15)17-11;6-4-7-1-2-3(8-4)9-5(10)11-2/h5-6,8,10,12H,4H2,1-3H3,(H2,15,16,17);1H,(H3,6,7,8,9,10)/t6-,8-,10-,12-;/m1./s1
• InChIKey: UUTVSLRGNMPVED-DFAQMYBCSA-N
• XLogP: 4.01
• TPSA: 159.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?

The IUPAC name of [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (CID 161199365) is [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?

The canonical SMILES for [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is CC[C@H]1O[C@@H](n2c(=S)sc3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1C.Nc1ncc2sc(=S)[nH]c2n1.

What is the InChIKey of [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?

The InChIKey is UUTVSLRGNMPVED-DFAQMYBCSA-N. The full InChI is InChI=1S/C14H18N4O3S2.C5H4N4S2/c1-4-8-6(2)10(20-7(3)19)12(21-8)18-11-9(23-14(18)22)5-16-13(15)17-11;6-4-7-1-2-3(8-4)9-5(10)11-2/h5-6,8,10,12H,4H2,1-3H3,(H2,15,16,17);1H,(H3,6,7,8,9,10)/t6-,8-,10-,12-;/m1./s1.

What are the key properties of [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?

[(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione has a molecular weight of 538.71 g/mol, XLogP of 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(5-amino-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;5-amino-3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 161199365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).