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

C15H22N6O6S — CID 10126955

IUPAC[(2R,3S,4R,5R)-5-(5,7-diamino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H22N6O6S/c1-4(2)6(16)13(24)26-3-5-7(22)8(23)12(27-5)21-11-9(28-15(21)25)10(17)19-14(18)20-11/h4-8,12,22-23H,3,16H2,1-2H3,(H4,17,18,19,20)/t5-,6+,7-,8-,12-/m1/s1
InChIKeyUUWPPFJHFYSWNA-JKOSFCEQSA-N
MW414.44 g/mol
LogP-1.84
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(5,7-diamino-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-(5,7-diamino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 10126955) has the molecular formula C15H22N6O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5,7-diamino-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-(5,7-diamino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID10126955
Molecular FormulaC15H22N6O6S
Molecular Weight414.44 g/mol
Exact Mass414.13
IUPAC Name[(2R,3S,4R,5R)-5-(5,7-diamino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H22N6O6S/c1-4(2)6(16)13(24)26-3-5-7(22)8(23)12(27-5)21-11-9(28-15(21)25)10(17)19-14(18)20-11/h4-8,12,22-23H,3,16H2,1-2H3,(H4,17,18,19,20)/t5-,6+,7-,8-,12-/m1/s1
InChIKeyUUWPPFJHFYSWNA-JKOSFCEQSA-N
XLogP-1.84
TPSA201.83 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(5,7-diamino-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-(5,7-diamino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 10126955) is [(2R,3S,4R,5R)-5-(5,7-diamino-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-(5,7-diamino-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-(5,7-diamino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(5,7-diamino-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 UUWPPFJHFYSWNA-JKOSFCEQSA-N. The full InChI is InChI=1S/C15H22N6O6S/c1-4(2)6(16)13(24)26-3-5-7(22)8(23)12(27-5)21-11-9(28-15(21)25)10(17)19-14(18)20-11/h4-8,12,22-23H,3,16H2,1-2H3,(H4,17,18,19,20)/t5-,6+,7-,8-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5,7-diamino-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-(5,7-diamino-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 414.44 g/mol, XLogP of -1.84, 5 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-(5,7-diamino-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 10126955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).