[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate

C23H31FN3O10P — CID 174216103

IUPAC[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1CC(n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(NC(C)C(OC)OC)Oc1ccccc1
InChIInChI=1S/C23H31FN3O10P/c1-5-20(28)36-17-11-19(27-12-16(24)21(29)25-23(27)30)35-18(17)13-34-38(31,26-14(2)22(32-3)33-4)37-15-9-7-6-8-10-15/h6-10,12,14,17-19,22H,5,11,13H2,1-4H3,(H,26,31)(H,25,29,30)/t14?,17-,18+,19?,38?/m0/s1
InChIKeyLMYCPJTXQMNZAR-CCGIWQEZSA-N
MW559.48 g/mol
LogP2.09
Rot. Bonds13

About [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate

[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate (PubChem CID 174216103) has the molecular formula C23H31FN3O10P and a molecular weight of 559.48 g/mol. Its IUPAC name is [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
PubChem CID174216103
Molecular FormulaC23H31FN3O10P
Molecular Weight559.48 g/mol
Exact Mass559.17
IUPAC Name[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1CC(n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(NC(C)C(OC)OC)Oc1ccccc1
InChIInChI=1S/C23H31FN3O10P/c1-5-20(28)36-17-11-19(27-12-16(24)21(29)25-23(27)30)35-18(17)13-34-38(31,26-14(2)22(32-3)33-4)37-15-9-7-6-8-10-15/h6-10,12,14,17-19,22H,5,11,13H2,1-4H3,(H,26,31)(H,25,29,30)/t14?,17-,18+,19?,38?/m0/s1
InChIKeyLMYCPJTXQMNZAR-CCGIWQEZSA-N
XLogP2.09
TPSA156.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
CID 174216056
[(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
CID 142622633
methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 59847729
methyl 2-[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 20662332
ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 118199101
[(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 100941857
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 118221453
(2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 90894599
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
propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166922759
methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 101009241

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?
The IUPAC name of [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate (CID 174216103) is [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate.
What is the SMILES notation for [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?
The canonical SMILES for [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate is CCC(=O)O[C@H]1CC(n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(NC(C)C(OC)OC)Oc1ccccc1.
What is the InChIKey of [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?
The InChIKey is LMYCPJTXQMNZAR-CCGIWQEZSA-N. The full InChI is InChI=1S/C23H31FN3O10P/c1-5-20(28)36-17-11-19(27-12-16(24)21(29)25-23(27)30)35-18(17)13-34-38(31,26-14(2)22(32-3)33-4)37-15-9-7-6-8-10-15/h6-10,12,14,17-19,22H,5,11,13H2,1-4H3,(H,26,31)(H,25,29,30)/t14?,17-,18+,19?,38?/m0/s1.
What are the key properties of [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?
[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate has a molecular weight of 559.48 g/mol, XLogP of 2.09, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate is sourced from PubChem (CID 174216103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).