[(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C16H24N6O6S — CID 10238125

About [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 10238125) has the molecular formula C16H24N6O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 10238125
• Molecular Formula: C16H24N6O6S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.15
• IUPAC Name: [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CNc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H24N6O6S/c1-5(2)7(17)14(25)27-4-6-8(23)9(24)13(28-6)22-12-10(29-16(22)26)11(19-3)20-15(18)21-12/h5-9,13,23-24H,4,17H2,1-3H3,(H3,18,19,20,21)/t6-,7+,8-,9-,13-/m1/s1
• InChIKey: DULXXDZMFMSZNB-RSJOEZCFSA-N
• XLogP: -1.38
• TPSA: 187.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 10238125) is [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CNc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is DULXXDZMFMSZNB-RSJOEZCFSA-N. The full InChI is InChI=1S/C16H24N6O6S/c1-5(2)7(17)14(25)27-4-6-8(23)9(24)13(28-6)22-12-10(29-16(22)26)11(19-3)20-15(18)21-12/h5-9,13,23-24H,4,17H2,1-3H3,(H3,18,19,20,21)/t6-,7+,8-,9-,13-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

[(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 428.47 g/mol, XLogP of -1.38, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[5-amino-7-(methylamino)-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 10238125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).