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

C11H11F2N3O3S — CID 166116514

IUPAC4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
SMILESC#C[C@]1(CO)O[C@@H](n2cc(F)c(N)nc2=S)[C@@H](F)[C@H]1O
InChIInChI=1S/C11H11F2N3O3S/c1-2-11(4-17)7(18)6(13)9(19-11)16-3-5(12)8(14)15-10(16)20/h1,3,6-7,9,17-18H,4H2,(H2,14,15,20)/t6-,7+,9+,11+/m0/s1
InChIKeyNIUMSMGYJQPUGO-NONSRLQASA-N
MW303.29 g/mol
LogP-0.07
Rot. Bonds2

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

4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione (PubChem CID 166116514) has the molecular formula C11H11F2N3O3S and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
PubChem CID166116514
Molecular FormulaC11H11F2N3O3S
Molecular Weight303.29 g/mol
Exact Mass303.05
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
SMILESC#C[C@]1(CO)O[C@@H](n2cc(F)c(N)nc2=S)[C@@H](F)[C@H]1O
InChIInChI=1S/C11H11F2N3O3S/c1-2-11(4-17)7(18)6(13)9(19-11)16-3-5(12)8(14)15-10(16)20/h1,3,6-7,9,17-18H,4H2,(H2,14,15,20)/t6-,7+,9+,11+/m0/s1
InChIKeyNIUMSMGYJQPUGO-NONSRLQASA-N
XLogP-0.07
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-0.07
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-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
CID 166116504
[[(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,4R,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 163975137
5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 25051462
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carboxamide
CID 169068486
(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677764
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 123725885
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione
CID 146972908

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]-5-fluoropyrimidine-2-thione?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione (CID 166116514) is 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-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]-5-fluoropyrimidine-2-thione?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione is C#C[C@]1(CO)O[C@@H](n2cc(F)c(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]-5-fluoropyrimidine-2-thione?
The InChIKey is NIUMSMGYJQPUGO-NONSRLQASA-N. The full InChI is InChI=1S/C11H11F2N3O3S/c1-2-11(4-17)7(18)6(13)9(19-11)16-3-5(12)8(14)15-10(16)20/h1,3,6-7,9,17-18H,4H2,(H2,14,15,20)/t6-,7+,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]-5-fluoropyrimidine-2-thione?
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione has a molecular weight of 303.29 g/mol, XLogP of -0.07, 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]-5-fluoropyrimidine-2-thione is sourced from PubChem (CID 166116514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).