(2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid

C10H10N4O4S2 — CID 130287560

IUPAC(2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid
SMILESCc1nc(N)nc2c1sc(=O)n2[C@H]1CS[C@@H](C(=O)O)O1
InChIInChI=1S/C10H10N4O4S2/c1-3-5-6(13-9(11)12-3)14(10(17)20-5)4-2-19-8(18-4)7(15)16/h4,8H,2H2,1H3,(H,15,16)(H2,11,12,13)/t4-,8+/m1/s1
InChIKeyHEQSJUBOXYWYEJ-VHWMUFPASA-N
MW314.35 g/mol
LogP0.42
Rot. Bonds2

About (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid

(2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid (PubChem CID 130287560) has the molecular formula C10H10N4O4S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid
PubChem CID130287560
Molecular FormulaC10H10N4O4S2
Molecular Weight314.35 g/mol
Exact Mass314.01
IUPAC Name(2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid
SMILESCc1nc(N)nc2c1sc(=O)n2[C@H]1CS[C@@H](C(=O)O)O1
InChIInChI=1S/C10H10N4O4S2/c1-3-5-6(13-9(11)12-3)14(10(17)20-5)4-2-19-8(18-4)7(15)16/h4,8H,2H2,1H3,(H,15,16)(H2,11,12,13)/t4-,8+/m1/s1
InChIKeyHEQSJUBOXYWYEJ-VHWMUFPASA-N
XLogP0.42
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid (CID 130287560) is (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid is Cc1nc(N)nc2c1sc(=O)n2[C@H]1CS[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid?
The InChIKey is HEQSJUBOXYWYEJ-VHWMUFPASA-N. The full InChI is InChI=1S/C10H10N4O4S2/c1-3-5-6(13-9(11)12-3)14(10(17)20-5)4-2-19-8(18-4)7(15)16/h4,8H,2H2,1H3,(H,15,16)(H2,11,12,13)/t4-,8+/m1/s1.
What are the key properties of (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid?
(2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylic acid is sourced from PubChem (CID 130287560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).