3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one

C11H11FN4O5S — CID 123186090

IUPAC3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
SMILESO=c1[nH]c2nc(=S)n(C3OC(CO)C(O)C3O)cc2nc1F
InChIInChI=1S/C11H11FN4O5S/c12-7-9(20)14-8-3(13-7)1-16(11(22)15-8)10-6(19)5(18)4(2-17)21-10/h1,4-6,10,17-19H,2H2,(H,14,15,20,22)
InChIKeyHQVALUSNNCSCSV-UHFFFAOYSA-N
MW330.30 g/mol
LogP-1.40
Rot. Bonds2

About 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one (PubChem CID 123186090) has the molecular formula C11H11FN4O5S and a molecular weight of 330.30 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one.

Molecular Properties

Compound Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
PubChem CID123186090
Molecular FormulaC11H11FN4O5S
Molecular Weight330.30 g/mol
Exact Mass330.04
IUPAC Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
SMILESO=c1[nH]c2nc(=S)n(C3OC(CO)C(O)C3O)cc2nc1F
InChIInChI=1S/C11H11FN4O5S/c12-7-9(20)14-8-3(13-7)1-16(11(22)15-8)10-6(19)5(18)4(2-17)21-10/h1,4-6,10,17-19H,2H2,(H,14,15,20,22)
InChIKeyHQVALUSNNCSCSV-UHFFFAOYSA-N
XLogP-1.40
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-8H-pteridine-2,7-dione
CID 144823536
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 144823641
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 123898807
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-5-one
CID 118004819
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 144823627
3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pteridine-2,7-dione
CID 122543363
3-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-fluoro-8H-pteridine-2,7-dione
CID 118005370
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane
CID 144823676
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
5-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-1,3,5-triazin-2-one
CID 87109578
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(hydroxyamino)pyrimidin-2-one
CID 163541264

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
The IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one (CID 123186090) is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one.
What is the SMILES notation for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
The canonical SMILES for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one is O=c1[nH]c2nc(=S)n(C3OC(CO)C(O)C3O)cc2nc1F.
What is the InChIKey of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
The InChIKey is HQVALUSNNCSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O5S/c12-7-9(20)14-8-3(13-7)1-16(11(22)15-8)10-6(19)5(18)4(2-17)21-10/h1,4-6,10,17-19H,2H2,(H,14,15,20,22).
What are the key properties of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one?
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one has a molecular weight of 330.30 g/mol, XLogP of -1.40, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one is sourced from PubChem (CID 123186090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).