2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid

C20H19N3O7 — CID 101219328

IUPAC2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
SMILESCc1cn([C@H]2C[C@H](CC(=O)O)[C@@H](CN3C(=O)c4ccccc4C3=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H19N3O7/c1-10-8-22(20(29)21-17(10)26)15-6-11(7-16(24)25)14(30-15)9-23-18(27)12-4-2-3-5-13(12)19(23)28/h2-5,8,11,14-15H,6-7,9H2,1H3,(H,24,25)(H,21,26,29)/t11-,14-,15-/m1/s1
InChIKeySYJQTQVWLKIKFP-KCPJHIHWSA-N
MW413.39 g/mol
LogP0.52
Rot. Bonds5

About 2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid

2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid (PubChem CID 101219328) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
PubChem CID101219328
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
SMILESCc1cn([C@H]2C[C@H](CC(=O)O)[C@@H](CN3C(=O)c4ccccc4C3=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H19N3O7/c1-10-8-22(20(29)21-17(10)26)15-6-11(7-16(24)25)14(30-15)9-23-18(27)12-4-2-3-5-13(12)19(23)28/h2-5,8,11,14-15H,6-7,9H2,1H3,(H,24,25)(H,21,26,29)/t11-,14-,15-/m1/s1
InChIKeySYJQTQVWLKIKFP-KCPJHIHWSA-N
XLogP0.52
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 58785086
2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 22858648
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
2-[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]acetic acid
CID 102252166
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
1-[(2R,4S,5R)-5-(benzhydryloxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22877790
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
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
2-[(2S,5R)-2-(iodomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 70229760
methyl 2-[(2R,3R,5R)-2-(2-aminoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate
CID 54011017

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid (CID 101219328) is 2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid is Cc1cn([C@H]2C[C@H](CC(=O)O)[C@@H](CN3C(=O)c4ccccc4C3=O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid?
The InChIKey is SYJQTQVWLKIKFP-KCPJHIHWSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-10-8-22(20(29)21-17(10)26)15-6-11(7-16(24)25)14(30-15)9-23-18(27)12-4-2-3-5-13(12)19(23)28/h2-5,8,11,14-15H,6-7,9H2,1H3,(H,24,25)(H,21,26,29)/t11-,14-,15-/m1/s1.
What are the key properties of 2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid?
2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid has a molecular weight of 413.39 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid is sourced from PubChem (CID 101219328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).