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

C16H24N6O5S — CID 126630340

About [(2R,3S,4R,5R)-5-(5,7-diamino-2-methylidene-[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-(5,7-diamino-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 126630340) has the molecular formula C16H24N6O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5,7-diamino-2-methylidene-[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-(5,7-diamino-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 126630340
• Molecular Formula: C16H24N6O5S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.15
• IUPAC Name: [(2R,3S,4R,5R)-5-(5,7-diamino-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: C=C1Sc2c(N)nc(N)nc2N1[C@@H]1O[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H24N6O5S/c1-5(2)8(17)15(25)26-4-7-9(23)10(24)14(27-7)22-6(3)28-11-12(18)20-16(19)21-13(11)22/h5,7-10,14,23-24H,3-4,17H2,1-2H3,(H4,18,19,20,21)/t7-,8+,9-,10-,14-/m1/s1
• InChIKey: OJPONKUKCBZUBN-AIYANJPJSA-N
• XLogP: -1.00
• TPSA: 183.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(5,7-diamino-2-methylidene-[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-(5,7-diamino-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 126630340) is [(2R,3S,4R,5R)-5-(5,7-diamino-2-methylidene-[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-(5,7-diamino-2-methylidene-[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-(5,7-diamino-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is C=C1Sc2c(N)nc(N)nc2N1[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-(5,7-diamino-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is OJPONKUKCBZUBN-AIYANJPJSA-N. The full InChI is InChI=1S/C16H24N6O5S/c1-5(2)8(17)15(25)26-4-7-9(23)10(24)14(27-7)22-6(3)28-11-12(18)20-16(19)21-13(11)22/h5,7-10,14,23-24H,3-4,17H2,1-2H3,(H4,18,19,20,21)/t7-,8+,9-,10-,14-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(5,7-diamino-2-methylidene-[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-(5,7-diamino-2-methylidene-[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 412.47 g/mol, XLogP of -1.00, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(5,7-diamino-2-methylidene-[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 126630340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).