2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid

C8H15N2O11P3 — CID 25243235

IUPAC2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
SMILESO=c1ccn(CCOCP(=O)(O)CP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H15N2O11P3/c11-7-1-2-10(8(12)9-7)3-4-20-5-22(13,14)6-23(15,16)21-24(17,18)19/h1-2H,3-6H2,(H,13,14)(H,15,16)(H,9,11,12)(H2,17,18,19)
InChIKeyFYSNAHQPGDYTND-UHFFFAOYSA-N
MW408.13 g/mol
LogP-0.97
Rot. Bonds9

About 2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid

2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid (PubChem CID 25243235) has the molecular formula C8H15N2O11P3 and a molecular weight of 408.13 g/mol. Its IUPAC name is 2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
PubChem CID25243235
Molecular FormulaC8H15N2O11P3
Molecular Weight408.13 g/mol
Exact Mass407.99
IUPAC Name2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
SMILESO=c1ccn(CCOCP(=O)(O)CP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H15N2O11P3/c11-7-1-2-10(8(12)9-7)3-4-20-5-22(13,14)6-23(15,16)21-24(17,18)19/h1-2H,3-6H2,(H,13,14)(H,15,16)(H,9,11,12)(H2,17,18,19)
InChIKeyFYSNAHQPGDYTND-UHFFFAOYSA-N
XLogP-0.97
TPSA205.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid
CID 91326769
1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
CID 63810752
2-(2,4-dioxopyrimidin-1-yl)ethyl acetate
CID 2058214
1-(2-fluoroethyl)pyrimidine-2,4-dione
CID 80694010
1-(2-aminoethyl)pyrimidine-2,4-dione
CID 10964739
[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-methoxypropoxy]-methylphosphinic acid
CID 146549589
4-(2,4-dioxopyrimidin-1-yl)butanoate
CID 6954146
[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid
CID 56946660
1-[(2,4-dioxopyrimidin-1-yl)methyl]pyrimidine-2,4-dione
CID 57209539
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
[3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
CID 11254871
1-[2-(2-acetylphenoxy)ethyl]pyrimidine-2,4-dione
CID 62023562

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid?
The IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid (CID 25243235) is 2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid.
What is the SMILES notation for 2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid?
The canonical SMILES for 2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid is O=c1ccn(CCOCP(=O)(O)CP(=O)(O)OP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid?
The InChIKey is FYSNAHQPGDYTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O11P3/c11-7-1-2-10(8(12)9-7)3-4-20-5-22(13,14)6-23(15,16)21-24(17,18)19/h1-2H,3-6H2,(H,13,14)(H,15,16)(H,9,11,12)(H2,17,18,19).
What are the key properties of 2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid?
2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid has a molecular weight of 408.13 g/mol, XLogP of -0.97, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxopyrimidin-1-yl)ethoxymethyl-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 25243235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).