5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione

C16H24N2O6 — CID 168973327

IUPAC5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione
SMILESCC(C)=CCNCN1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)CC1=O
InChIInChI=1S/C16H24N2O6/c1-9(2)3-4-17-8-18-6-10(11(20)5-13(18)21)16-15(23)14(22)12(7-19)24-16/h3,6,12,14-17,19,22-23H,4-5,7-8H2,1-2H3/t12-,14-,15-,16+/m1/s1
InChIKeyYFARHFPOBBCNRO-MIGQKNRLSA-N
MW340.38 g/mol
LogP-1.33
Rot. Bonds6

About 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione

5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione (PubChem CID 168973327) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione.

Molecular Properties

Compound Name5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione
PubChem CID168973327
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione
SMILESCC(C)=CCNCN1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)CC1=O
InChIInChI=1S/C16H24N2O6/c1-9(2)3-4-17-8-18-6-10(11(20)5-13(18)21)16-15(23)14(22)12(7-19)24-16/h3,6,12,14-17,19,22-23H,4-5,7-8H2,1-2H3/t12-,14-,15-,16+/m1/s1
InChIKeyYFARHFPOBBCNRO-MIGQKNRLSA-N
XLogP-1.33
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
CID 174112543
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-5-[(3-methylbut-2-enylamino)methyl]-1,2-dihydropyrimidin-6-one
CID 129144627
2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one
CID 90663702
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione
CID 129263624
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-3H-pyridine-2,6-dione
CID 155906560
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-3-methyl-1H-pyridin-2-one
CID 118004766
7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 144823806
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
CID 118004768
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]phenyl]oxane-3,4,5-triol
CID 123705610
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one
CID 118004864
4-butyl-5-pentyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-2-en-1-one;4-ethyl-5-propyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-2-en-1-one
CID 160571687
2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4a,5-dihydro-4H-cyclopenta[c]pyridin-3-one
CID 157269352

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione?
The IUPAC name of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione (CID 168973327) is 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione.
What is the SMILES notation for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione?
The canonical SMILES for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione is CC(C)=CCNCN1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)CC1=O.
What is the InChIKey of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione?
The InChIKey is YFARHFPOBBCNRO-MIGQKNRLSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-9(2)3-4-17-8-18-6-10(11(20)5-13(18)21)16-15(23)14(22)12(7-19)24-16/h3,6,12,14-17,19,22-23H,4-5,7-8H2,1-2H3/t12-,14-,15-,16+/m1/s1.
What are the key properties of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione?
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione has a molecular weight of 340.38 g/mol, XLogP of -1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyridine-2,4-dione is sourced from PubChem (CID 168973327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).