4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione

C11H12FN3O3S — CID 166116504

IUPAC4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESC#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=S)[C@@H](F)[C@H]1O
InChIInChI=1S/C11H12FN3O3S/c1-2-11(5-16)8(17)7(12)9(18-11)15-4-3-6(13)14-10(15)19/h1,3-4,7-9,16-17H,5H2,(H2,13,14,19)/t7-,8+,9+,11+/m0/s1
InChIKeyGQNPODQYMPTVIY-YSSBGUOXSA-N
MW285.30 g/mol
LogP-0.21
Rot. Bonds2

About 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione

4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione (PubChem CID 166116504) has the molecular formula C11H12FN3O3S and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
PubChem CID166116504
Molecular FormulaC11H12FN3O3S
Molecular Weight285.30 g/mol
Exact Mass285.06
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESC#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=S)[C@@H](F)[C@H]1O
InChIInChI=1S/C11H12FN3O3S/c1-2-11(5-16)8(17)7(12)9(18-11)15-4-3-6(13)14-10(15)19/h1,3-4,7-9,16-17H,5H2,(H2,13,14,19)/t7-,8+,9+,11+/m0/s1
InChIKeyGQNPODQYMPTVIY-YSSBGUOXSA-N
XLogP-0.21
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 166116514
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013879
4-amino-1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-ethynyl-4-fluoro-5-(7-fluoroimidazo[4,5-b]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 160533284
4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23519644
[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139542813
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 121430262
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 5276957
4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione (CID 166116504) is 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione is C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=S)[C@@H](F)[C@H]1O.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The InChIKey is GQNPODQYMPTVIY-YSSBGUOXSA-N. The full InChI is InChI=1S/C11H12FN3O3S/c1-2-11(5-16)8(17)7(12)9(18-11)15-4-3-6(13)14-10(15)19/h1,3-4,7-9,16-17H,5H2,(H2,13,14,19)/t7-,8+,9+,11+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione has a molecular weight of 285.30 g/mol, XLogP of -0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione is sourced from PubChem (CID 166116504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).