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

C12H11F2N3O5S — CID 118004819

IUPAC3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESO=c1c(F)c(F)[nH]c2nc(=S)n([C@@H]3O[C@H](CO)C(O)[C@@H]3O)cc12
InChIInChI=1S/C12H11F2N3O5S/c13-5-6(19)3-1-17(12(23)16-10(3)15-9(5)14)11-8(21)7(20)4(2-18)22-11/h1,4,7-8,11,18,20-21H,2H2,(H,15,16,23)/t4-,7?,8+,11-/m1/s1
InChIKeyBLTGDMJRFAXQQQ-MDIMCQLDSA-N
MW347.30 g/mol
LogP-0.66
Rot. Bonds2

About 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

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 (PubChem CID 118004819) has the molecular formula C12H11F2N3O5S and a molecular weight of 347.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID118004819
Molecular FormulaC12H11F2N3O5S
Molecular Weight347.30 g/mol
Exact Mass347.04
IUPAC Name3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESO=c1c(F)c(F)[nH]c2nc(=S)n([C@@H]3O[C@H](CO)C(O)[C@@H]3O)cc12
InChIInChI=1S/C12H11F2N3O5S/c13-5-6(19)3-1-17(12(23)16-10(3)15-9(5)14)11-8(21)7(20)4(2-18)22-11/h1,4,7-8,11,18,20-21H,2H2,(H,15,16,23)/t4-,7?,8+,11-/m1/s1
InChIKeyBLTGDMJRFAXQQQ-MDIMCQLDSA-N
XLogP-0.66
TPSA120.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
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-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,5-dione
CID 118004796
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
CID 123186090
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidine-2,5-dione
CID 162543528
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118004808
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 144823627
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 123898807
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 123855805
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 144823552
[1-[(2R,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 144823748
5-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-1,3,5-triazin-2-one
CID 87109578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c(F)c(F)[nH]c2nc(=S)n([C@@H]3O[C@H](CO)C(O)[C@@H]3O)cc12.
What is the InChIKey of 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?
The InChIKey is BLTGDMJRFAXQQQ-MDIMCQLDSA-N. The full InChI is InChI=1S/C12H11F2N3O5S/c13-5-6(19)3-1-17(12(23)16-10(3)15-9(5)14)11-8(21)7(20)4(2-18)22-11/h1,4,7-8,11,18,20-21H,2H2,(H,15,16,23)/t4-,7?,8+,11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 347.30 g/mol, XLogP of -0.66, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118004819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).