[(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

C17H18N4O7S2 — CID 143247440

About [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

[(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 143247440) has the molecular formula C17H18N4O7S2 and a molecular weight of 454.49 g/mol. Its IUPAC name is [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
• PubChem CID: 143247440
• Molecular Formula: C17H18N4O7S2
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.06
• IUPAC Name: [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC2C[C@H](n3c(=O)sc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)cc1
• InChI: InChI=1S/C17H18N4O7S2/c1-8-2-4-9(5-3-8)30(25,26)28-10-6-12(27-11(10)7-22)21-14-13(29-17(21)24)15(23)20-16(18)19-14/h2-5,10-12,22H,6-7H2,1H3,(H3,18,19,20,23)/t10?,11-,12-/m1/s1
• InChIKey: KXEAFBHPEWNFAA-PQDIPPBSSA-N
• XLogP: 0.09
• TPSA: 166.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (CID 143247440) is [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C[C@H](n3c(=O)sc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)cc1.

What is the InChIKey of [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?

The InChIKey is KXEAFBHPEWNFAA-PQDIPPBSSA-N. The full InChI is InChI=1S/C17H18N4O7S2/c1-8-2-4-9(5-3-8)30(25,26)28-10-6-12(27-11(10)7-22)21-14-13(29-17(21)24)15(23)20-16(18)19-14/h2-5,10-12,22H,6-7H2,1H3,(H3,18,19,20,23)/t10?,11-,12-/m1/s1.

What are the key properties of [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?

[(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 454.49 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 143247440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).