[3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate

C15H23FN3O8P — CID 155718718

IUPAC[3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate
SMILESCOC(CCn1cc(F)c(=O)n(COC(=O)C2CCCN2)c1=O)COP(O)O
InChIInChI=1S/C15H23FN3O8P/c1-25-10(8-27-28(23)24)4-6-18-7-11(16)13(20)19(15(18)22)9-26-14(21)12-3-2-5-17-12/h7,10,12,17,23-24H,2-6,8-9H2,1H3
InChIKeyQATVEVRXTBUREX-UHFFFAOYSA-N
MW423.33 g/mol
LogP-0.96
Rot. Bonds10

About [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate

[3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate (PubChem CID 155718718) has the molecular formula C15H23FN3O8P and a molecular weight of 423.33 g/mol. Its IUPAC name is [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate
PubChem CID155718718
Molecular FormulaC15H23FN3O8P
Molecular Weight423.33 g/mol
Exact Mass423.12
IUPAC Name[3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate
SMILESCOC(CCn1cc(F)c(=O)n(COC(=O)C2CCCN2)c1=O)COP(O)O
InChIInChI=1S/C15H23FN3O8P/c1-25-10(8-27-28(23)24)4-6-18-7-11(16)13(20)19(15(18)22)9-26-14(21)12-3-2-5-17-12/h7,10,12,17,23-24H,2-6,8-9H2,1H3
InChIKeyQATVEVRXTBUREX-UHFFFAOYSA-N
XLogP-0.96
TPSA141.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[3-[(4aR,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate
CID 155279675
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate
CID 170167883
methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate
CID 11664031
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] cyclohexanecarboxylate
CID 172580558
(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate
CID 140666594
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 64867881
[2-methoxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl] 2-aminoacetate
CID 153342480

Frequently Asked Questions

What is the IUPAC name of [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate?
The IUPAC name of [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate (CID 155718718) is [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate?
The canonical SMILES for [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate is COC(CCn1cc(F)c(=O)n(COC(=O)C2CCCN2)c1=O)COP(O)O.
What is the InChIKey of [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate?
The InChIKey is QATVEVRXTBUREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN3O8P/c1-25-10(8-27-28(23)24)4-6-18-7-11(16)13(20)19(15(18)22)9-26-14(21)12-3-2-5-17-12/h7,10,12,17,23-24H,2-6,8-9H2,1H3.
What are the key properties of [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate?
[3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate has a molecular weight of 423.33 g/mol, XLogP of -0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 155718718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).