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

C10H15N2O9P — CID 130276120

IUPAC2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid
SMILESCc1cn(C(CO)COC(C(=O)O)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O9P/c1-5-2-12(10(17)11-7(5)14)6(3-13)4-21-9(8(15)16)22(18,19)20/h2,6,9,13H,3-4H2,1H3,(H,15,16)(H,11,14,17)(H2,18,19,20)
InChIKeyFXINRSZNYZIIOE-UHFFFAOYSA-N
MW338.21 g/mol
LogP-2.02
Rot. Bonds7

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

2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid (PubChem CID 130276120) has the molecular formula C10H15N2O9P and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid
PubChem CID130276120
Molecular FormulaC10H15N2O9P
Molecular Weight338.21 g/mol
Exact Mass338.05
IUPAC Name2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid
SMILESCc1cn(C(CO)COC(C(=O)O)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O9P/c1-5-2-12(10(17)11-7(5)14)6(3-13)4-21-9(8(15)16)22(18,19)20/h2,6,9,13H,3-4H2,1H3,(H,15,16)(H,11,14,17)(H2,18,19,20)
InChIKeyFXINRSZNYZIIOE-UHFFFAOYSA-N
XLogP-2.02
TPSA179.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 5-2.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid
CID 176853308
CID 6331237
CID 6331237
2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]oxy-2-phosphonoacetic acid
CID 118387129
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
1-(1,3-dihydroxypropan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 10726860
1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 70899020
1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 174006559
propyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 11543758
[3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid
CID 66781120
diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 88616629
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
CID 501412
1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 10423568

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid?
The IUPAC name of 2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid (CID 130276120) is 2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid.
What is the SMILES notation for 2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid?
The canonical SMILES for 2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid is Cc1cn(C(CO)COC(C(=O)O)P(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid?
The InChIKey is FXINRSZNYZIIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O9P/c1-5-2-12(10(17)11-7(5)14)6(3-13)4-21-9(8(15)16)22(18,19)20/h2,6,9,13H,3-4H2,1H3,(H,15,16)(H,11,14,17)(H2,18,19,20).
What are the key properties of 2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid?
2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid has a molecular weight of 338.21 g/mol, XLogP of -2.02, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid is sourced from PubChem (CID 130276120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).