[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

C15H19FN3O9P — CID 155279675

IUPAC[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
SMILESO=C(OCn1c(=O)c(F)cn(C2CO[C@@H]3COP(=O)(O)O[C@@H]23)c1=O)C1CCCN1
InChIInChI=1S/C15H19FN3O9P/c16-8-4-18(10-5-25-11-6-27-29(23,24)28-12(10)11)15(22)19(13(8)20)7-26-14(21)9-2-1-3-17-9/h4,9-12,17H,1-3,5-7H2,(H,23,24)/t9?,10?,11-,12+/m1/s1
InChIKeyWTYHNAKRBVUEKM-HCWSGVFWSA-N
MW435.30 g/mol
LogP-1.14
Rot. Bonds4

About [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

[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 (PubChem CID 155279675) has the molecular formula C15H19FN3O9P and a molecular weight of 435.30 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155279675
Molecular FormulaC15H19FN3O9P
Molecular Weight435.30 g/mol
Exact Mass435.08
IUPAC Name[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
SMILESO=C(OCn1c(=O)c(F)cn(C2CO[C@@H]3COP(=O)(O)O[C@@H]23)c1=O)C1CCCN1
InChIInChI=1S/C15H19FN3O9P/c16-8-4-18(10-5-25-11-6-27-29(23,24)28-12(10)11)15(22)19(13(8)20)7-26-14(21)9-2-1-3-17-9/h4,9-12,17H,1-3,5-7H2,(H,23,24)/t9?,10?,11-,12+/m1/s1
InChIKeyWTYHNAKRBVUEKM-HCWSGVFWSA-N
XLogP-1.14
TPSA147.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.30
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[3-(4-dihydroxyphosphanyloxy-3-methoxybutyl)-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl pyrrolidine-2-carboxylate
CID 155718718
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
2-[5-fluoro-2,6-dioxo-3-[(2S)-oxolan-2-yl]pyrimidin-1-yl]acetate
CID 7131417
[3-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-aminopropanoate
CID 10547467
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
oxolan-2-ylmethyl (2R)-piperidine-2-carboxylate
CID 79034768
oxolan-2-ylmethyl piperidine-2-carboxylate
CID 61279092
4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid
CID 69456008
2-cyclopropylethyl (2R)-pyrrolidine-2-carboxylate
CID 106202472
2-cyclopropylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202565
5-fluoro-3-(morpholin-4-ylmethyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione
CID 59149455
2-trimethylsilylethyl (2S)-pyrrolidine-2-carboxylate
CID 15338392

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(OCn1c(=O)c(F)cn(C2CO[C@@H]3COP(=O)(O)O[C@@H]23)c1=O)C1CCCN1.
What is the InChIKey of [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?
The InChIKey is WTYHNAKRBVUEKM-HCWSGVFWSA-N. The full InChI is InChI=1S/C15H19FN3O9P/c16-8-4-18(10-5-25-11-6-27-29(23,24)28-12(10)11)15(22)19(13(8)20)7-26-14(21)9-2-1-3-17-9/h4,9-12,17H,1-3,5-7H2,(H,23,24)/t9?,10?,11-,12+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 435.30 g/mol, XLogP of -1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155279675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).