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

C15H20N4O6S2 — CID 137297161

IUPAC2-[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
SMILESCCCC[C@H](O)C1OC(n2c(=O)sc3c(=O)[nH]c(N)nc32)C(CC(=O)O)S1
InChIInChI=1S/C15H20N4O6S2/c1-2-3-4-6(20)13-25-12(7(26-13)5-8(21)22)19-10-9(27-15(19)24)11(23)18-14(16)17-10/h6-7,12-13,20H,2-5H2,1H3,(H,21,22)(H3,16,17,18,23)/t6-,7?,12?,13?/m0/s1
InChIKeyJCOBCDQQNZFMDD-NXADWXTPSA-N
MW416.48 g/mol
LogP0.71
Rot. Bonds7

About 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

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 (PubChem CID 137297161) has the molecular formula C15H20N4O6S2 and a molecular weight of 416.48 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-hydroxypentyl]-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-hydroxypentyl]-1,3-oxathiolan-4-yl]acetic acid
PubChem CID137297161
Molecular FormulaC15H20N4O6S2
Molecular Weight416.48 g/mol
Exact Mass416.08
IUPAC Name2-[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
SMILESCCCC[C@H](O)C1OC(n2c(=O)sc3c(=O)[nH]c(N)nc32)C(CC(=O)O)S1
InChIInChI=1S/C15H20N4O6S2/c1-2-3-4-6(20)13-25-12(7(26-13)5-8(21)22)19-10-9(27-15(19)24)11(23)18-14(16)17-10/h6-7,12-13,20H,2-5H2,1H3,(H,21,22)(H3,16,17,18,23)/t6-,7?,12?,13?/m0/s1
InChIKeyJCOBCDQQNZFMDD-NXADWXTPSA-N
XLogP0.71
TPSA160.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.71
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-hydroxypentyl]-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-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid
CID 137098021
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
5-amino-3-[(2S,5R)-2-(1-hydroxypentyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137081977
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-[(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,5S)-3-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108736
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-[(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-hydroxypentyl]-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-hydroxypentyl]-1,3-oxathiolan-4-yl]acetic acid (CID 137297161) is 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.
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-hydroxypentyl]-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-hydroxypentyl]-1,3-oxathiolan-4-yl]acetic acid is CCCC[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-hydroxypentyl]-1,3-oxathiolan-4-yl]acetic acid?
The InChIKey is JCOBCDQQNZFMDD-NXADWXTPSA-N. The full InChI is InChI=1S/C15H20N4O6S2/c1-2-3-4-6(20)13-25-12(7(26-13)5-8(21)22)19-10-9(27-15(19)24)11(23)18-14(16)17-10/h6-7,12-13,20H,2-5H2,1H3,(H,21,22)(H3,16,17,18,23)/t6-,7?,12?,13?/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-hydroxypentyl]-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-hydroxypentyl]-1,3-oxathiolan-4-yl]acetic acid has a molecular weight of 416.48 g/mol, XLogP of 0.71, 7 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-hydroxypentyl]-1,3-oxathiolan-4-yl]acetic acid is sourced from PubChem (CID 137297161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).