[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate

C18H25N3O6S — CID 163956962

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
SMILESC=C1Sc2c(nc(C)[nH]c2=O)N1[C@@H]1O[C@H](COC(=O)[C@@H](C)C(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H25N3O6S/c1-7(2)8(3)18(25)26-6-11-12(22)13(23)17(27-11)21-10(5)28-14-15(21)19-9(4)20-16(14)24/h7-8,11-13,17,22-23H,5-6H2,1-4H3,(H,19,20,24)/t8-,11+,12+,13+,17+/m0/s1
InChIKeyFJODLZBUDNYHBU-WULGRLCZSA-N
MW411.48 g/mol
LogP0.74
Rot. Bonds5

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate (PubChem CID 163956962) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
PubChem CID163956962
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
SMILESC=C1Sc2c(nc(C)[nH]c2=O)N1[C@@H]1O[C@H](COC(=O)[C@@H](C)C(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H25N3O6S/c1-7(2)8(3)18(25)26-6-11-12(22)13(23)17(27-11)21-10(5)28-14-15(21)19-9(4)20-16(14)24/h7-8,11-13,17,22-23H,5-6H2,1-4H3,(H,19,20,24)/t8-,11+,12+,13+,17+/m0/s1
InChIKeyFJODLZBUDNYHBU-WULGRLCZSA-N
XLogP0.74
TPSA124.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-(5,7-diamino-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 126630340
[(2R,3S,4R,5R)-5-(2-amino-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 136622900
[(2R,3S,4R,5R)-5-[5-amino-7-(cyclopentylamino)-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-5-[5-amino-7-(cyclopropylamino)-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;(2R,3R,4S,5R)-2-[5-amino-7-(cyclopropylamino)-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4R,5R)-5-[5-amino-7-(dimethylamino)-2-methylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate;[(2R,3S,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-ethyl-3-methylbutanoate;[(2R,3S,4R,5R)-5-(5-amino-2-methylidene-7-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-imino-2-methylidene-7H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 167599876
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-4-methyloxolan-2-yl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-5-(5-amino-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-benzoyloxy-3-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 162051441
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 11467618
[(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 136598770
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 136504384
[(2R,3S,4S)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 67872916
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 57200726
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate
CID 10256913

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate (CID 163956962) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate is C=C1Sc2c(nc(C)[nH]c2=O)N1[C@@H]1O[C@H](COC(=O)[C@@H](C)C(C)C)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate?
The InChIKey is FJODLZBUDNYHBU-WULGRLCZSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-7(2)8(3)18(25)26-6-11-12(22)13(23)17(27-11)21-10(5)28-14-15(21)19-9(4)20-16(14)24/h7-8,11-13,17,22-23H,5-6H2,1-4H3,(H,19,20,24)/t8-,11+,12+,13+,17+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate has a molecular weight of 411.48 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2-methylidene-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 163956962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).