[2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate

C11H18N2O10P2 — CID 123726760

IUPAC[2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OP(=O)(O)OCCC1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C11H18N2O10P2/c1-20-24(16,17)23-25(18,19)21-7-5-8-2-3-10(22-8)13-6-4-9(14)12-11(13)15/h4,6,8,10H,2-3,5,7H2,1H3,(H,16,17)(H,18,19)(H,12,14,15)
InChIKeyOAQWLHAVLIBALP-UHFFFAOYSA-N
MW400.22 g/mol
LogP0.48
Rot. Bonds8

About [2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate

[2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate (PubChem CID 123726760) has the molecular formula C11H18N2O10P2 and a molecular weight of 400.22 g/mol. Its IUPAC name is [2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate
PubChem CID123726760
Molecular FormulaC11H18N2O10P2
Molecular Weight400.22 g/mol
Exact Mass400.04
IUPAC Name[2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OP(=O)(O)OCCC1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C11H18N2O10P2/c1-20-24(16,17)23-25(18,19)21-7-5-8-2-3-10(22-8)13-6-4-9(14)12-11(13)15/h4,6,8,10H,2-3,5,7H2,1H3,(H,16,17)(H,18,19)(H,12,14,15)
InChIKeyOAQWLHAVLIBALP-UHFFFAOYSA-N
XLogP0.48
TPSA166.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 75409925
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082493
N-[dihydroxy(methyl)-λ4-sulfanyl]-[3-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propyl]phosphonamidic acid;hydroxy-methoxy-methyl-sulfanylidene-λ5-phosphane;methanol
CID 178052273
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetaldehyde;methoxymethane
CID 178082508
tetralithium;[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 155889710
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206
1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 23261037
1-[5-(methylaminomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170586971
ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
CID 163227427
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate?
The IUPAC name of [2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate (CID 123726760) is [2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate.
What is the SMILES notation for [2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate?
The canonical SMILES for [2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate is COP(=O)(O)OP(=O)(O)OCCC1CCC(n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of [2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate?
The InChIKey is OAQWLHAVLIBALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O10P2/c1-20-24(16,17)23-25(18,19)21-7-5-8-2-3-10(22-8)13-6-4-9(14)12-11(13)15/h4,6,8,10H,2-3,5,7H2,1H3,(H,16,17)(H,18,19)(H,12,14,15).
What are the key properties of [2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate?
[2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate has a molecular weight of 400.22 g/mol, XLogP of 0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate is sourced from PubChem (CID 123726760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).