methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate

C13H16N4O5S2 — CID 134310311

IUPACmethyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1S[C@@H](CO)O[C@H]1n1c(=O)sc2c(C)nc(N)nc21
InChIInChI=1S/C13H16N4O5S2/c1-5-9-10(16-12(14)15-5)17(13(20)24-9)11-6(3-7(19)21-2)23-8(4-18)22-11/h6,8,11,18H,3-4H2,1-2H3,(H2,14,15,16)/t6-,8-,11+/m0/s1
InChIKeyDADIVBBBTZMVJN-GEOGLEFRSA-N
MW372.43 g/mol
LogP0.26
Rot. Bonds4

About methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate

methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate (PubChem CID 134310311) has the molecular formula C13H16N4O5S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate
PubChem CID134310311
Molecular FormulaC13H16N4O5S2
Molecular Weight372.43 g/mol
Exact Mass372.06
IUPAC Namemethyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1S[C@@H](CO)O[C@H]1n1c(=O)sc2c(C)nc(N)nc21
InChIInChI=1S/C13H16N4O5S2/c1-5-9-10(16-12(14)15-5)17(13(20)24-9)11-6(3-7(19)21-2)23-8(4-18)22-11/h6,8,11,18H,3-4H2,1-2H3,(H2,14,15,16)/t6-,8-,11+/m0/s1
InChIKeyDADIVBBBTZMVJN-GEOGLEFRSA-N
XLogP0.26
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate (CID 134310311) is methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate is COC(=O)C[C@@H]1S[C@@H](CO)O[C@H]1n1c(=O)sc2c(C)nc(N)nc21.
What is the InChIKey of methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate?
The InChIKey is DADIVBBBTZMVJN-GEOGLEFRSA-N. The full InChI is InChI=1S/C13H16N4O5S2/c1-5-9-10(16-12(14)15-5)17(13(20)24-9)11-6(3-7(19)21-2)23-8(4-18)22-11/h6,8,11,18H,3-4H2,1-2H3,(H2,14,15,16)/t6-,8-,11+/m0/s1.
What are the key properties of methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate?
methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate has a molecular weight of 372.43 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]acetate is sourced from PubChem (CID 134310311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).