[5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione

C25H37BN2O12 — CID 163958352

IUPAC[5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione
SMILESCC1=CC(C2CC(O)C(CO)O2)C(=O)N(C)C1=O.CC1=CC(C2CC(OCB(O)O)C(CO)O2)C(=O)N(C)C1=O
InChIInChI=1S/C13H20BNO7.C12H17NO5/c1-7-3-8(13(18)15(2)12(7)17)9-4-10(11(5-16)22-9)21-6-14(19)20;1-6-3-7(12(17)13(2)11(6)16)9-4-8(15)10(5-14)18-9/h3,8-11,16,19-20H,4-6H2,1-2H3;3,7-10,14-15H,4-5H2,1-2H3
InChIKeySFIRNWUDPZJWAL-UHFFFAOYSA-N
MW568.39 g/mol
LogP-2.85
Rot. Bonds7

About [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione

[5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione (PubChem CID 163958352) has the molecular formula C25H37BN2O12 and a molecular weight of 568.39 g/mol. Its IUPAC name is [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name[5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione
PubChem CID163958352
Molecular FormulaC25H37BN2O12
Molecular Weight568.39 g/mol
Exact Mass568.24
IUPAC Name[5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione
SMILESCC1=CC(C2CC(O)C(CO)O2)C(=O)N(C)C1=O.CC1=CC(C2CC(OCB(O)O)C(CO)O2)C(=O)N(C)C1=O
InChIInChI=1S/C13H20BNO7.C12H17NO5/c1-7-3-8(13(18)15(2)12(7)17)9-4-10(11(5-16)22-9)21-6-14(19)20;1-6-3-7(12(17)13(2)11(6)16)9-4-8(15)10(5-14)18-9/h3,8-11,16,19-20H,4-6H2,1-2H3;3,7-10,14-15H,4-5H2,1-2H3
InChIKeySFIRNWUDPZJWAL-UHFFFAOYSA-N
XLogP-2.85
TPSA203.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.39
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione with MolForge

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Related Compounds

3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione
CID 163565652
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
3-(5-ethyl-4-hydroxyoxolan-2-yl)-5-methyl-3H-pyridine-2,6-dione
CID 58672709
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100978051
3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one
CID 18650320
1-[[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10801040
6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylimidazo[1,2-c]pyrimidin-5-one
CID 135393654

Frequently Asked Questions

What is the IUPAC name of [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione?
The IUPAC name of [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione (CID 163958352) is [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione.
What is the SMILES notation for [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione?
The canonical SMILES for [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione is CC1=CC(C2CC(O)C(CO)O2)C(=O)N(C)C1=O.CC1=CC(C2CC(OCB(O)O)C(CO)O2)C(=O)N(C)C1=O.
What is the InChIKey of [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione?
The InChIKey is SFIRNWUDPZJWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO7.C12H17NO5/c1-7-3-8(13(18)15(2)12(7)17)9-4-10(11(5-16)22-9)21-6-14(19)20;1-6-3-7(12(17)13(2)11(6)16)9-4-8(15)10(5-14)18-9/h3,8-11,16,19-20H,4-6H2,1-2H3;3,7-10,14-15H,4-5H2,1-2H3.
What are the key properties of [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione?
[5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione has a molecular weight of 568.39 g/mol, XLogP of -2.85, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione is sourced from PubChem (CID 163958352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).