[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium

C21H34FN3O10P+ — CID 164881954

IUPAC[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
SMILESCC(C)(C)C(=O)OCO[P+](O)(OCOC(=O)C(C)(C)C)OCC1CCC(n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C21H33FN3O10P/c1-20(2,3)17(26)30-11-33-36(29,34-12-31-18(27)21(4,5)6)32-10-13-7-8-15(35-13)25-9-14(22)16(23)24-19(25)28/h9,13,15,29H,7-8,10-12H2,1-6H3,(H-,23,24,28)/p+1
InChIKeyUIHMVPPYKRWNFB-UHFFFAOYSA-O
MW538.49 g/mol
LogP2.46
Rot. Bonds10

About [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium

[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium (PubChem CID 164881954) has the molecular formula C21H34FN3O10P+ and a molecular weight of 538.49 g/mol. Its IUPAC name is [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium.

Molecular Properties

Compound Name[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
PubChem CID164881954
Molecular FormulaC21H34FN3O10P+
Molecular Weight538.49 g/mol
Exact Mass538.20
IUPAC Name[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
SMILESCC(C)(C)C(=O)OCO[P+](O)(OCOC(=O)C(C)(C)C)OCC1CCC(n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C21H33FN3O10P/c1-20(2,3)17(26)30-11-33-36(29,34-12-31-18(27)21(4,5)6)32-10-13-7-8-15(35-13)25-9-14(22)16(23)24-19(25)28/h9,13,15,29H,7-8,10-12H2,1-6H3,(H-,23,24,28)/p+1
InChIKeyUIHMVPPYKRWNFB-UHFFFAOYSA-O
XLogP2.46
TPSA170.66 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate;fluoromethane
CID 164882274
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 3-methylbutanoate
CID 178041271
[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
CID 164882265
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 57365175
[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 142604179
4-amino-5-bromo-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118151131
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
[5-[4-amino-5-(2-aminoethyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxythallium
CID 153392821
4-amino-1-[(2R,5R)-5-ethyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 164835462
[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate
CID 170172271
4-amino-1-cyclopentyl-5-fluoropyrimidin-2-one;ethane
CID 143702965

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
The IUPAC name of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium (CID 164881954) is [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium.
What is the SMILES notation for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
The canonical SMILES for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium is CC(C)(C)C(=O)OCO[P+](O)(OCOC(=O)C(C)(C)C)OCC1CCC(n2cc(F)c(N)nc2=O)O1.
What is the InChIKey of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
The InChIKey is UIHMVPPYKRWNFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33FN3O10P/c1-20(2,3)17(26)30-11-33-36(29,34-12-31-18(27)21(4,5)6)32-10-13-7-8-15(35-13)25-9-14(22)16(23)24-19(25)28/h9,13,15,29H,7-8,10-12H2,1-6H3,(H-,23,24,28)/p+1.
What are the key properties of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium has a molecular weight of 538.49 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium is sourced from PubChem (CID 164881954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).