5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

C17H17ClN4O5S — CID 166775164

IUPAC5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESNc1nc2c(sc(=O)n2C2OC(CO)CC2C(O)c2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C17H17ClN4O5S/c18-10-4-2-1-3-8(10)11(24)9-5-7(6-23)27-15(9)22-13-12(28-17(22)26)14(25)21-16(19)20-13/h1-4,7,9,11,15,23-24H,5-6H2,(H3,19,20,21,25)
InChIKeyNWJKGCLUUXWBOB-UHFFFAOYSA-N
MW424.87 g/mol
LogP1.01
Rot. Bonds4

About 5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 166775164) has the molecular formula C17H17ClN4O5S and a molecular weight of 424.87 g/mol. Its IUPAC name is 5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
PubChem CID166775164
Molecular FormulaC17H17ClN4O5S
Molecular Weight424.87 g/mol
Exact Mass424.06
IUPAC Name5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESNc1nc2c(sc(=O)n2C2OC(CO)CC2C(O)c2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C17H17ClN4O5S/c18-10-4-2-1-3-8(10)11(24)9-5-7(6-23)27-15(9)22-13-12(28-17(22)26)14(25)21-16(19)20-13/h1-4,7,9,11,15,23-24H,5-6H2,(H3,19,20,21,25)
InChIKeyNWJKGCLUUXWBOB-UHFFFAOYSA-N
XLogP1.01
TPSA143.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 149033705
5-amino-3-[3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 166775130
[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 135453230
5-amino-7-hydroxy-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-2-one;5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 157286889
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
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
[(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-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid
CID 175110755
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,5S)-3-hydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108711
5-amino-3-[(2R,3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137190221

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (CID 166775164) is 5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is Nc1nc2c(sc(=O)n2C2OC(CO)CC2C(O)c2ccccc2Cl)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The InChIKey is NWJKGCLUUXWBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O5S/c18-10-4-2-1-3-8(10)11(24)9-5-7(6-23)27-15(9)22-13-12(28-17(22)26)14(25)21-16(19)20-13/h1-4,7,9,11,15,23-24H,5-6H2,(H3,19,20,21,25).
What are the key properties of 5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione has a molecular weight of 424.87 g/mol, XLogP of 1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 166775164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).