5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C16H24N4O4S — CID 134391450

IUPAC5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCO[C@@H](C)[C@@H]1CC(C(C)(C)O)C(n2c(=O)sc3c(C)nc(N)nc32)O1
InChIInChI=1S/C16H24N4O4S/c1-7-11-12(19-14(17)18-7)20(15(21)25-11)13-9(16(3,4)22)6-10(24-13)8(2)23-5/h8-10,13,22H,6H2,1-5H3,(H2,17,18,19)/t8-,9?,10-,13?/m0/s1
InChIKeyXYSZGXRHZMSULC-SVPDRVBRSA-N
MW368.46 g/mol
LogP1.45
Rot. Bonds4

About 5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one

5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 134391450) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID134391450
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCO[C@@H](C)[C@@H]1CC(C(C)(C)O)C(n2c(=O)sc3c(C)nc(N)nc32)O1
InChIInChI=1S/C16H24N4O4S/c1-7-11-12(19-14(17)18-7)20(15(21)25-11)13-9(16(3,4)22)6-10(24-13)8(2)23-5/h8-10,13,22H,6H2,1-5H3,(H2,17,18,19)/t8-,9?,10-,13?/m0/s1
InChIKeyXYSZGXRHZMSULC-SVPDRVBRSA-N
XLogP1.45
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-amino-3-[(2R,3S,5S)-3-hydroxy-5-(1-methoxyethyl)oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 121465413
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
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 59346356
[(2R,3R,5R)-3,4-diacetyloxy-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 59644814
5-amino-3-[(2R,3S,5R)-5-ethyl-3-(2-hydroxypropan-2-yl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 162121995
[(1R)-1-[(2R,3S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-[(1S)-1-hydroxypropyl]oxolan-3-yl]ethyl] 2,2-dimethylpropanoate
CID 163415459
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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
CID 130287558
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108721
1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl acetate
CID 121396378
[(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
(3S)-3-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]-2-[(1S)-1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl]pentanoic acid
CID 175189657

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The IUPAC name of 5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 134391450) is 5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The canonical SMILES for 5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one is CO[C@@H](C)[C@@H]1CC(C(C)(C)O)C(n2c(=O)sc3c(C)nc(N)nc32)O1.
What is the InChIKey of 5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The InChIKey is XYSZGXRHZMSULC-SVPDRVBRSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-7-11-12(19-14(17)18-7)20(15(21)25-11)13-9(16(3,4)22)6-10(24-13)8(2)23-5/h8-10,13,22H,6H2,1-5H3,(H2,17,18,19)/t8-,9?,10-,13?/m0/s1.
What are the key properties of 5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 368.46 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(5S)-3-(2-hydroxypropan-2-yl)-5-[(1S)-1-methoxyethyl]oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 134391450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).