[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate

C24H24FN3O9 — CID 67924517

IUPAC[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(CNC(=O)OCc1ccccc1)OC1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1COCc1ccco1
InChIInChI=1S/C24H24FN3O9/c25-17-11-28(23(31)27-22(17)30)20-9-18(19(36-20)14-33-13-16-7-4-8-34-16)37-21(29)10-26-24(32)35-12-15-5-2-1-3-6-15/h1-8,11,18-20H,9-10,12-14H2,(H,26,32)(H,27,30,31)/t18?,19-,20-/m0/s1
InChIKeyMNXNKRJSHXWLPO-YPJRHXLCSA-N
MW517.47 g/mol
LogP1.61
Rot. Bonds10

About [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate

[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 67924517) has the molecular formula C24H24FN3O9 and a molecular weight of 517.47 g/mol. Its IUPAC name is [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate
PubChem CID67924517
Molecular FormulaC24H24FN3O9
Molecular Weight517.47 g/mol
Exact Mass517.15
IUPAC Name[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(CNC(=O)OCc1ccccc1)OC1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1COCc1ccco1
InChIInChI=1S/C24H24FN3O9/c25-17-11-28(23(31)27-22(17)30)20-9-18(19(36-20)14-33-13-16-7-4-8-34-16)37-21(29)10-26-24(32)35-12-15-5-2-1-3-6-15/h1-8,11,18-20H,9-10,12-14H2,(H,26,32)(H,27,30,31)/t18?,19-,20-/m0/s1
InChIKeyMNXNKRJSHXWLPO-YPJRHXLCSA-N
XLogP1.61
TPSA151.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789
4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 57021309
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(6-phenylmethoxycarbonylsulfanylhexoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 90047860
5-fluoro-1-[(2R,4S,5R)-5-(naphthalen-1-yloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70458524
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
trilithium;[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 10723097
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 162661640
5-fluoro-1-[(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10722410
benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 118199098
[(2R,3S,5R)-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 10416927

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate (CID 67924517) is [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate is O=C(CNC(=O)OCc1ccccc1)OC1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1COCc1ccco1.
What is the InChIKey of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is MNXNKRJSHXWLPO-YPJRHXLCSA-N. The full InChI is InChI=1S/C24H24FN3O9/c25-17-11-28(23(31)27-22(17)30)20-9-18(19(36-20)14-33-13-16-7-4-8-34-16)37-21(29)10-26-24(32)35-12-15-5-2-1-3-6-15/h1-8,11,18-20H,9-10,12-14H2,(H,26,32)(H,27,30,31)/t18?,19-,20-/m0/s1.
What are the key properties of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate?
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 517.47 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-ylmethoxymethyl)oxolan-3-yl] 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 67924517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).