5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate

C24H30N8O9S4 — CID 157404128

About 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate

5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (PubChem CID 157404128) has the molecular formula C24H30N8O9S4 and a molecular weight of 702.82 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

• Compound Name: 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
• PubChem CID: 157404128
• Molecular Formula: C24H30N8O9S4
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.10
• IUPAC Name: 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
• SMILES: CC[C@H]1O[C@@H](n2c(=S)sc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1C.Nc1nc2c(sc(=S)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C14H18N4O4S2.C10H12N4O5S2/c1-4-7-5(2)8(21-6(3)19)12(22-7)18-10-9(24-14(18)23)11(20)17-13(15)16-10;11-9-12-6-5(7(18)13-9)21-10(20)14(6)8-4(17)3(16)2(1-15)19-8/h5,7-8,12H,4H2,1-3H3,(H3,15,16,17,20);2-4,8,15-17H,1H2,(H3,11,12,13,18)/t5-,7-,8-,12-;2-,3-,4-,8-/m11/s1
• InChIKey: BNNFGYFXYBQRDS-MOHYJFEFSA-N
• XLogP: 0.68
• TPSA: 258.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?

The IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (CID 157404128) is 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.

What is the SMILES notation for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?

The canonical SMILES for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2c(=S)sc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1C.Nc1nc2c(sc(=S)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?

The InChIKey is BNNFGYFXYBQRDS-MOHYJFEFSA-N. The full InChI is InChI=1S/C14H18N4O4S2.C10H12N4O5S2/c1-4-7-5(2)8(21-6(3)19)12(22-7)18-10-9(24-14(18)23)11(20)17-13(15)16-10;11-9-12-6-5(7(18)13-9)21-10(20)14(6)8-4(17)3(16)2(1-15)19-8/h5,7-8,12H,4H2,1-3H3,(H3,15,16,17,20);2-4,8,15-17H,1H2,(H3,11,12,13,18)/t5-,7-,8-,12-;2-,3-,4-,8-/m11/s1.

What are the key properties of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?

5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 702.82 g/mol, XLogP of 0.68, 5 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 157404128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).