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

C16H23N5O7S — CID 10127196

IUPAC[(2R,3S,4R,5R)-5-(5-amino-7-methoxy-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCOc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N5O7S/c1-5(2)7(17)14(24)27-4-6-8(22)9(23)13(28-6)21-11-10(29-16(21)25)12(26-3)20-15(18)19-11/h5-9,13,22-23H,4,17H2,1-3H3,(H2,18,19,20)/t6-,7+,8-,9-,13-/m1/s1
InChIKeyQZLXNJRFAARRRB-RSJOEZCFSA-N
MW429.46 g/mol
LogP-1.41
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(5-amino-7-methoxy-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-methoxy-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 10127196) has the molecular formula C16H23N5O7S and a molecular weight of 429.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5-amino-7-methoxy-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-methoxy-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID10127196
Molecular FormulaC16H23N5O7S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name[(2R,3S,4R,5R)-5-(5-amino-7-methoxy-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCOc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N5O7S/c1-5(2)7(17)14(24)27-4-6-8(22)9(23)13(28-6)21-11-10(29-16(21)25)12(26-3)20-15(18)19-11/h5-9,13,22-23H,4,17H2,1-3H3,(H2,18,19,20)/t6-,7+,8-,9-,13-/m1/s1
InChIKeyQZLXNJRFAARRRB-RSJOEZCFSA-N
XLogP-1.41
TPSA185.04 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(2R,3S,4R,5R)-5-(5-amino-7-methoxy-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-amino-7-methoxy-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-methoxy-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 10127196) is [(2R,3S,4R,5R)-5-(5-amino-7-methoxy-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-methoxy-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-methoxy-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is COc1nc(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-methoxy-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 QZLXNJRFAARRRB-RSJOEZCFSA-N. The full InChI is InChI=1S/C16H23N5O7S/c1-5(2)7(17)14(24)27-4-6-8(22)9(23)13(28-6)21-11-10(29-16(21)25)12(26-3)20-15(18)19-11/h5-9,13,22-23H,4,17H2,1-3H3,(H2,18,19,20)/t6-,7+,8-,9-,13-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5-amino-7-methoxy-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-methoxy-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 429.46 g/mol, XLogP of -1.41, 6 rotatable bonds, 4 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-methoxy-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 10127196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).