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

C13H14FN3O6 — CID 118004796

IUPAC3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,5-dione
SMILESCc1c(F)[nH]c2nc(=O)n([C@@H]3O[C@H](CO)C(O)[C@@H]3O)cc2c1=O
InChIInChI=1S/C13H14FN3O6/c1-4-7(19)5-2-17(13(22)16-11(5)15-10(4)14)12-9(21)8(20)6(3-18)23-12/h2,6,8-9,12,18,20-21H,3H2,1H3,(H,15,16,22)/t6-,8?,9+,12-/m1/s1
InChIKeyVKLBLEVEPNIBEY-WURNFRPNSA-N
MW327.27 g/mol
LogP-1.86
Rot. Bonds2

About 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

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 (PubChem CID 118004796) has the molecular formula C13H14FN3O6 and a molecular weight of 327.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,5-dione
PubChem CID118004796
Molecular FormulaC13H14FN3O6
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,5-dione
SMILESCc1c(F)[nH]c2nc(=O)n([C@@H]3O[C@H](CO)C(O)[C@@H]3O)cc2c1=O
InChIInChI=1S/C13H14FN3O6/c1-4-7(19)5-2-17(13(22)16-11(5)15-10(4)14)12-9(21)8(20)6(3-18)23-12/h2,6,8-9,12,18,20-21H,3H2,1H3,(H,15,16,22)/t6-,8?,9+,12-/m1/s1
InChIKeyVKLBLEVEPNIBEY-WURNFRPNSA-N
XLogP-1.86
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[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
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]-6,7-difluoro-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-5-one
CID 118004819
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 144823641
3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pteridine-2,7-dione
CID 122543363
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-8H-pteridine-2,7-dione
CID 144823536
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 134914469
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,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 118005099
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-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,5-dione?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(F)[nH]c2nc(=O)n([C@@H]3O[C@H](CO)C(O)[C@@H]3O)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is VKLBLEVEPNIBEY-WURNFRPNSA-N. The full InChI is InChI=1S/C13H14FN3O6/c1-4-7(19)5-2-17(13(22)16-11(5)15-10(4)14)12-9(21)8(20)6(3-18)23-12/h2,6,8-9,12,18,20-21H,3H2,1H3,(H,15,16,22)/t6-,8?,9+,12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 327.27 g/mol, XLogP of -1.86, 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]-7-fluoro-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,5-dione is sourced from PubChem (CID 118004796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).