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

C12H14N4O6S2 — CID 137098021

IUPAC2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid
SMILESC[C@H](O)C1OC(n2c(=O)sc3c(=O)[nH]c(N)nc32)C(CC(=O)O)S1
InChIInChI=1S/C12H14N4O6S2/c1-3(17)10-22-9(4(23-10)2-5(18)19)16-7-6(24-12(16)21)8(20)15-11(13)14-7/h3-4,9-10,17H,2H2,1H3,(H,18,19)(H3,13,14,15,20)/t3-,4?,9?,10?/m0/s1
InChIKeyQMFBNQZQJVXEQZ-PVBQMALRSA-N
MW374.40 g/mol
LogP-0.46
Rot. Bonds4

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

2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid (PubChem CID 137098021) has the molecular formula C12H14N4O6S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid
PubChem CID137098021
Molecular FormulaC12H14N4O6S2
Molecular Weight374.40 g/mol
Exact Mass374.04
IUPAC Name2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid
SMILESC[C@H](O)C1OC(n2c(=O)sc3c(=O)[nH]c(N)nc32)C(CC(=O)O)S1
InChIInChI=1S/C12H14N4O6S2/c1-3(17)10-22-9(4(23-10)2-5(18)19)16-7-6(24-12(16)21)8(20)15-11(13)14-7/h3-4,9-10,17H,2H2,1H3,(H,18,19)(H3,13,14,15,20)/t3-,4?,9?,10?/m0/s1
InChIKeyQMFBNQZQJVXEQZ-PVBQMALRSA-N
XLogP-0.46
TPSA160.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid with MolForge

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Related Compounds

2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]acetic acid
CID 137297183
2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxypentyl]-1,3-oxathiolan-4-yl]acetic acid
CID 137297161
2-[(2S,4S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid
CID 134310335
2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide
CID 137297182
2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxypropyl]-1,3-oxathiolan-4-yl]-N,N-dimethylacetamide
CID 137297170
2-[(2R,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N,N-dimethylacetamide
CID 137297176
2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N,N-dimethylacetamide
CID 137297172
2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid
CID 137297178
5-amino-3-[(2R,3R,4R,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135438497
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
[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 137297180
2-[(2R,3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]acetic acid
CID 137051706

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid?
The IUPAC name of 2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid (CID 137098021) is 2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid?
The canonical SMILES for 2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid is C[C@H](O)C1OC(n2c(=O)sc3c(=O)[nH]c(N)nc32)C(CC(=O)O)S1.
What is the InChIKey of 2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid?
The InChIKey is QMFBNQZQJVXEQZ-PVBQMALRSA-N. The full InChI is InChI=1S/C12H14N4O6S2/c1-3(17)10-22-9(4(23-10)2-5(18)19)16-7-6(24-12(16)21)8(20)15-11(13)14-7/h3-4,9-10,17H,2H2,1H3,(H,18,19)(H3,13,14,15,20)/t3-,4?,9?,10?/m0/s1.
What are the key properties of 2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid?
2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid has a molecular weight of 374.40 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid is sourced from PubChem (CID 137098021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).