2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid

C11H15N2O8P — CID 118387129

IUPAC2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid
SMILESCc1cn(C2CC(OC(C(=O)O)P(=O)(O)O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N2O8P/c1-5-4-13(11(17)12-8(5)14)6-2-7(3-6)21-10(9(15)16)22(18,19)20/h4,6-7,10H,2-3H2,1H3,(H,15,16)(H,12,14,17)(H2,18,19,20)
InChIKeyWKMIIXHIJFBDLD-UHFFFAOYSA-N
MW334.22 g/mol
LogP-0.85
Rot. Bonds5

About 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid

2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid (PubChem CID 118387129) has the molecular formula C11H15N2O8P and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid.

Molecular Properties

Compound Name2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid
PubChem CID118387129
Molecular FormulaC11H15N2O8P
Molecular Weight334.22 g/mol
Exact Mass334.06
IUPAC Name2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid
SMILESCc1cn(C2CC(OC(C(=O)O)P(=O)(O)O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N2O8P/c1-5-4-13(11(17)12-8(5)14)6-2-7(3-6)21-10(9(15)16)22(18,19)20/h4,6-7,10H,2-3H2,1H3,(H,15,16)(H,12,14,17)(H2,18,19,20)
InChIKeyWKMIIXHIJFBDLD-UHFFFAOYSA-N
XLogP-0.85
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90704057
2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid
CID 130276120
[3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carbonyl]phosphonic acid
CID 46231862
1-[(1S,3R)-3-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 10443092
1-[(2R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25134798
1-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14079545
1-[(1R,3S,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097532
1-[3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097531
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid
CID 10407385

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid?
The IUPAC name of 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid (CID 118387129) is 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid.
What is the SMILES notation for 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid?
The canonical SMILES for 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid is Cc1cn(C2CC(OC(C(=O)O)P(=O)(O)O)C2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid?
The InChIKey is WKMIIXHIJFBDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O8P/c1-5-4-13(11(17)12-8(5)14)6-2-7(3-6)21-10(9(15)16)22(18,19)20/h4,6-7,10H,2-3H2,1H3,(H,15,16)(H,12,14,17)(H2,18,19,20).
What are the key properties of 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid?
2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid has a molecular weight of 334.22 g/mol, XLogP of -0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid is sourced from PubChem (CID 118387129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).