O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate

C14H15FN2O7S — CID 172580781

IUPACO-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate
SMILESCC(C)C(=S)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C14H15FN2O7S/c1-6(2)11(25)21-5-14(15)9-8(22-13(20)23-9)10(24-14)17-4-3-7(18)16-12(17)19/h3-4,6,8-10H,5H2,1-2H3,(H,16,18,19)/t8-,9+,10-,14-/m1/s1
InChIKeyUCMQPDAOBZJGOP-QOBXEIRBSA-N
MW374.35 g/mol
LogP0.64
Rot. Bonds4

About O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate

O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate (PubChem CID 172580781) has the molecular formula C14H15FN2O7S and a molecular weight of 374.35 g/mol. Its IUPAC name is O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate.

Molecular Properties

Compound NameO-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate
PubChem CID172580781
Molecular FormulaC14H15FN2O7S
Molecular Weight374.35 g/mol
Exact Mass374.06
IUPAC NameO-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate
SMILESCC(C)C(=S)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C14H15FN2O7S/c1-6(2)11(25)21-5-14(15)9-8(22-13(20)23-9)10(24-14)17-4-3-7(18)16-12(17)19/h3-4,6,8-10H,5H2,1-2H3,(H,16,18,19)/t8-,9+,10-,14-/m1/s1
InChIKeyUCMQPDAOBZJGOP-QOBXEIRBSA-N
XLogP0.64
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate with MolForge

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Related Compounds

[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-methoxy-2-methylpropanoate
CID 172580519
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate
CID 172580611
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (E)-3-phenylprop-2-enoate
CID 177261112
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate
CID 172580467
[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate
CID 177260959
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propoxypropan-2-yl]phosphonamidic acid
CID 172580875
1-[(3aS,6R,6aR)-4,4-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 102238466
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 123508304

Frequently Asked Questions

What is the IUPAC name of O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate?
The IUPAC name of O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate (CID 172580781) is O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate.
What is the SMILES notation for O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate?
The canonical SMILES for O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate is CC(C)C(=S)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(=O)O[C@@H]21.
What is the InChIKey of O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate?
The InChIKey is UCMQPDAOBZJGOP-QOBXEIRBSA-N. The full InChI is InChI=1S/C14H15FN2O7S/c1-6(2)11(25)21-5-14(15)9-8(22-13(20)23-9)10(24-14)17-4-3-7(18)16-12(17)19/h3-4,6,8-10H,5H2,1-2H3,(H,16,18,19)/t8-,9+,10-,14-/m1/s1.
What are the key properties of O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate?
O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate has a molecular weight of 374.35 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate is sourced from PubChem (CID 172580781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).