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

C13H14FN3O5S — CID 144823641

About 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

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 (PubChem CID 144823641) has the molecular formula C13H14FN3O5S and a molecular weight of 343.34 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 144823641
• Molecular Formula: C13H14FN3O5S
• Molecular Weight: 343.34 g/mol
• Exact Mass: 343.06
• IUPAC Name: 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
• SMILES: Cc1c(F)c2cn([C@@H]3O[C@H](CO)C(O)C3O)c(=S)nc2[nH]c1=O
• InChI: InChI=1S/C13H14FN3O5S/c1-4-7(14)5-2-17(13(23)16-10(5)15-11(4)21)12-9(20)8(19)6(3-18)22-12/h2,6,8-9,12,18-20H,3H2,1H3,(H,15,16,21,23)/t6-,8?,9?,12-/m1/s1
• InChIKey: UMBCHCKIBFTBJZ-YEFCAQKCSA-N
• XLogP: -0.49
• TPSA: 120.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.34
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(F)c2cn([C@@H]3O[C@H](CO)C(O)C3O)c(=S)nc2[nH]c1=O.

What is the InChIKey of 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?

The InChIKey is UMBCHCKIBFTBJZ-YEFCAQKCSA-N. The full InChI is InChI=1S/C13H14FN3O5S/c1-4-7(14)5-2-17(13(23)16-10(5)15-11(4)21)12-9(20)8(19)6(3-18)22-12/h2,6,8-9,12,18-20H,3H2,1H3,(H,15,16,21,23)/t6-,8?,9?,12-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 343.34 g/mol, XLogP of -0.49, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 144823641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).