2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid

C13H16N4O6S2 — CID 137098017

IUPAC2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)[C@@H]1S[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H16N4O6S2/c1-13(2,10(20)21)6-9(23-4(3-18)24-6)17-7-5(25-12(17)22)8(19)16-11(14)15-7/h4,6,9,18H,3H2,1-2H3,(H,20,21)(H3,14,15,16,19)/t4-,6+,9+/m0/s1
InChIKeySCZMRUYIJNWUGY-AFEQZKEHSA-N
MW388.43 g/mol
LogP-0.21
Rot. Bonds4

About 2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid

2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid (PubChem CID 137098017) has the molecular formula C13H16N4O6S2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid
PubChem CID137098017
Molecular FormulaC13H16N4O6S2
Molecular Weight388.43 g/mol
Exact Mass388.05
IUPAC Name2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)[C@@H]1S[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H16N4O6S2/c1-13(2,10(20)21)6-9(23-4(3-18)24-6)17-7-5(25-12(17)22)8(19)16-11(14)15-7/h4,6,9,18H,3H2,1-2H3,(H,20,21)(H3,14,15,16,19)/t4-,6+,9+/m0/s1
InChIKeySCZMRUYIJNWUGY-AFEQZKEHSA-N
XLogP-0.21
TPSA160.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid (CID 137098017) is 2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)[C@@H]1S[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid?
The InChIKey is SCZMRUYIJNWUGY-AFEQZKEHSA-N. The full InChI is InChI=1S/C13H16N4O6S2/c1-13(2,10(20)21)6-9(23-4(3-18)24-6)17-7-5(25-12(17)22)8(19)16-11(14)15-7/h4,6,9,18H,3H2,1-2H3,(H,20,21)(H3,14,15,16,19)/t4-,6+,9+/m0/s1.
What are the key properties of 2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid?
2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid has a molecular weight of 388.43 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 137098017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).