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

C12H13FN4O4S — CID 143247423

IUPAC5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESC=C[C@@H]1[C@@H](F)[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H13FN4O4S/c1-2-4-6(13)5(3-18)21-10(4)17-8-7(22-12(17)20)9(19)16-11(14)15-8/h2,4-6,10,18H,1,3H2,(H3,14,15,16,19)/t4-,5-,6-,10-/m1/s1
InChIKeyZWDANDVLUMFFGC-PLDPKQSISA-N
MW328.33 g/mol
LogP-0.24
Rot. Bonds3

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

5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 143247423) has the molecular formula C12H13FN4O4S and a molecular weight of 328.33 g/mol. Its IUPAC name is 5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
PubChem CID143247423
Molecular FormulaC12H13FN4O4S
Molecular Weight328.33 g/mol
Exact Mass328.06
IUPAC Name5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESC=C[C@@H]1[C@@H](F)[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H13FN4O4S/c1-2-4-6(13)5(3-18)21-10(4)17-8-7(22-12(17)20)9(19)16-11(14)15-8/h2,4-6,10,18H,1,3H2,(H3,14,15,16,19)/t4-,5-,6-,10-/m1/s1
InChIKeyZWDANDVLUMFFGC-PLDPKQSISA-N
XLogP-0.24
TPSA123.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 147154349
5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137176980
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-[(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
5-amino-3-[(2R,5R)-5-(2-hydroxyethyl)-3-oxooxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 143247513
[(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-3-[3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 166775130
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
[(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 136593115
5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137072433

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (CID 143247423) is 5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-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-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is C=C[C@@H]1[C@@H](F)[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The InChIKey is ZWDANDVLUMFFGC-PLDPKQSISA-N. The full InChI is InChI=1S/C12H13FN4O4S/c1-2-4-6(13)5(3-18)21-10(4)17-8-7(22-12(17)20)9(19)16-11(14)15-8/h2,4-6,10,18H,1,3H2,(H3,14,15,16,19)/t4-,5-,6-,10-/m1/s1.
What are the key properties of 5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione has a molecular weight of 328.33 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 143247423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).