[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

C19H18N4O7S2 — CID 137297180

IUPAC[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
SMILESCOC(=O)CC1SC(COC(=O)c2ccccc2)OC1n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C19H18N4O7S2/c1-28-11(24)7-10-16(23-14-13(32-19(23)27)15(25)22-18(20)21-14)30-12(31-10)8-29-17(26)9-5-3-2-4-6-9/h2-6,10,12,16H,7-8H2,1H3,(H3,20,21,22,25)
InChIKeySQVQYPCBDRYKLS-UHFFFAOYSA-N
MW478.51 g/mol
LogP1.11
Rot. Bonds6

About [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

[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 (PubChem CID 137297180) has the molecular formula C19H18N4O7S2 and a molecular weight of 478.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137297180
Molecular FormulaC19H18N4O7S2
Molecular Weight478.51 g/mol
Exact Mass478.06
IUPAC Name[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
SMILESCOC(=O)CC1SC(COC(=O)c2ccccc2)OC1n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C19H18N4O7S2/c1-28-11(24)7-10-16(23-14-13(32-19(23)27)15(25)22-18(20)21-14)30-12(31-10)8-29-17(26)9-5-3-2-4-6-9/h2-6,10,12,16H,7-8H2,1H3,(H3,20,21,22,25)
InChIKeySQVQYPCBDRYKLS-UHFFFAOYSA-N
XLogP1.11
TPSA155.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [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 with MolForge

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Related Compounds

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
[(2S,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-methylideneoxolan-2-yl]methyl benzoate
CID 135428012
[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-phenoxycarbothioyloxyoxolan-2-yl]methyl benzoate
CID 137108703
[(1R)-1-[(2R,3S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] benzoate
CID 145185603
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
[(3R,5R)-2-acetyloxy-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;5-amino-3,6-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4,4-dimethyloxolan-3-yl] benzoate;methane
CID 158660329
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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC(=O)CC1SC(COC(=O)c2ccccc2)OC1n1c(=O)sc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [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?
The InChIKey is SQVQYPCBDRYKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7S2/c1-28-11(24)7-10-16(23-14-13(32-19(23)27)15(25)22-18(20)21-14)30-12(31-10)8-29-17(26)9-5-3-2-4-6-9/h2-6,10,12,16H,7-8H2,1H3,(H3,20,21,22,25).
What are the key properties of [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?
[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 has a molecular weight of 478.51 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137297180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).