5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

C17H17N2O7P — CID 66561663

IUPAC5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4ccccc4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N2O7P/c1-11-8-19(17(21)18-16(11)20)15-7-6-13(25-15)10-24-27(22)23-9-12-4-2-3-5-14(12)26-27/h2-8,13,15H,9-10H2,1H3,(H,18,20,21)/t13-,15+,27+/m0/s1
InChIKeyNEUXRWCLDPVEMR-HUAKPZFZSA-N
MW392.30 g/mol
LogP2.03
Rot. Bonds4

About 5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione (PubChem CID 66561663) has the molecular formula C17H17N2O7P and a molecular weight of 392.30 g/mol. Its IUPAC name is 5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
PubChem CID66561663
Molecular FormulaC17H17N2O7P
Molecular Weight392.30 g/mol
Exact Mass392.08
IUPAC Name5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4ccccc4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N2O7P/c1-11-8-19(17(21)18-16(11)20)15-7-6-13(25-15)10-24-27(22)23-9-12-4-2-3-5-14(12)26-27/h2-8,13,15H,9-10H2,1H3,(H,18,20,21)/t13-,15+,27+/m0/s1
InChIKeyNEUXRWCLDPVEMR-HUAKPZFZSA-N
XLogP2.03
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione (CID 66561663) is 5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione is Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4ccccc4O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
The InChIKey is NEUXRWCLDPVEMR-HUAKPZFZSA-N. The full InChI is InChI=1S/C17H17N2O7P/c1-11-8-19(17(21)18-16(11)20)15-7-6-13(25-15)10-24-27(22)23-9-12-4-2-3-5-14(12)26-27/h2-8,13,15H,9-10H2,1H3,(H,18,20,21)/t13-,15+,27+/m0/s1.
What are the key properties of 5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione?
5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione has a molecular weight of 392.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2R,5S)-5-[[(2R)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 66561663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).