benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C29H31FN3O15P3 — CID 155167384

IUPACbenzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCC(NP(=O)(Oc1cccc2ccccc12)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C(=O)OCc1ccccc1
InChIInChI=1S/C29H31FN3O15P3/c1-18(28(36)43-16-19-8-3-2-4-9-19)32-49(38,46-24-13-7-11-20-10-5-6-12-21(20)24)47-51(41,42)48-50(39,40)44-17-25-23(34)14-26(45-25)33-15-22(30)27(35)31-29(33)37/h2-13,15,18,23,25-26,34H,14,16-17H2,1H3,(H,32,38)(H,39,40)(H,41,42)(H,31,35,37)/t18?,23-,25+,26+,49?/m0/s1
InChIKeyTYYIQCKVHOYCFI-MVEOQPSYSA-N
MW773.49 g/mol
LogP3.64
Rot. Bonds15

About benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 155167384) has the molecular formula C29H31FN3O15P3 and a molecular weight of 773.49 g/mol. Its IUPAC name is benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID155167384
Molecular FormulaC29H31FN3O15P3
Molecular Weight773.49 g/mol
Exact Mass773.10
IUPAC Namebenzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCC(NP(=O)(Oc1cccc2ccccc12)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C(=O)OCc1ccccc1
InChIInChI=1S/C29H31FN3O15P3/c1-18(28(36)43-16-19-8-3-2-4-9-19)32-49(38,46-24-13-7-11-20-10-5-6-12-21(20)24)47-51(41,42)48-50(39,40)44-17-25-23(34)14-26(45-25)33-15-22(30)27(35)31-29(33)37/h2-13,15,18,23,25-26,34H,14,16-17H2,1H3,(H,32,38)(H,39,40)(H,41,42)(H,31,35,37)/t18?,23-,25+,26+,49?/m0/s1
InChIKeyTYYIQCKVHOYCFI-MVEOQPSYSA-N
XLogP3.64
TPSA251.24 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.49
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 170689050
pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 129152015
oxan-4-yl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 129151997
diazanium;benzyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate;1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione;[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [hydroxy-[naphthalen-1-yloxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]oxyphosphoryl] phosphate;5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono hydrogen phosphate;tris(tetrabutylazanium);bis(triethylazanium)
CID 163802677
[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [methyl-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl] phosphate
CID 163575976
1-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 148938525
benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate
CID 11513261
pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate
CID 66558061
ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 138738839
propan-2-yl (2S)-2-[[naphthalen-1-yloxy-[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]phosphoryl]amino]propanoate
CID 162744404
benzyl 2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91554528
cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134150815

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 155167384) is benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(NP(=O)(Oc1cccc2ccccc12)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is TYYIQCKVHOYCFI-MVEOQPSYSA-N. The full InChI is InChI=1S/C29H31FN3O15P3/c1-18(28(36)43-16-19-8-3-2-4-9-19)32-49(38,46-24-13-7-11-20-10-5-6-12-21(20)24)47-51(41,42)48-50(39,40)44-17-25-23(34)14-26(45-25)33-15-22(30)27(35)31-29(33)37/h2-13,15,18,23,25-26,34H,14,16-17H2,1H3,(H,32,38)(H,39,40)(H,41,42)(H,31,35,37)/t18?,23-,25+,26+,49?/m0/s1.
What are the key properties of benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 773.49 g/mol, XLogP of 3.64, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155167384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).