[[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid

C29H27F3N3O13P3 — CID 21059371

IUPAC[[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
SMILESO=c1n(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)Cc3cccc4ccccc34)C(O)C2O)ccc2nc(-c3cccc(C(F)(F)F)c3)cn12
InChIInChI=1S/C29H27F3N3O13P3/c30-29(31,32)20-9-4-7-18(13-20)22-14-35-24(33-22)11-12-34(28(35)38)27-26(37)25(36)23(46-27)15-45-50(41,42)48-51(43,44)47-49(39,40)16-19-8-3-6-17-5-1-2-10-21(17)19/h1-14,23,25-27,36-37H,15-16H2,(H,39,40)(H,41,42)(H,43,44)
InChIKeyUPAYMVDOYFVBRT-UHFFFAOYSA-N
MW775.46 g/mol
LogP4.59
Rot. Bonds11

About [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid

[[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid (PubChem CID 21059371) has the molecular formula C29H27F3N3O13P3 and a molecular weight of 775.46 g/mol. Its IUPAC name is [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid.

Molecular Properties

Compound Name[[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
PubChem CID21059371
Molecular FormulaC29H27F3N3O13P3
Molecular Weight775.46 g/mol
Exact Mass775.07
IUPAC Name[[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
SMILESO=c1n(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)Cc3cccc4ccccc34)C(O)C2O)ccc2nc(-c3cccc(C(F)(F)F)c3)cn12
InChIInChI=1S/C29H27F3N3O13P3/c30-29(31,32)20-9-4-7-18(13-20)22-14-35-24(33-22)11-12-34(28(35)38)27-26(37)25(36)23(46-27)15-45-50(41,42)48-51(43,44)47-49(39,40)16-19-8-3-6-17-5-1-2-10-21(17)19/h1-14,23,25-27,36-37H,15-16H2,(H,39,40)(H,41,42)(H,43,44)
InChIKeyUPAYMVDOYFVBRT-UHFFFAOYSA-N
XLogP4.59
TPSA228.58 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.46
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid with MolForge

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Related Compounds

[[[(2R,3R,5R)-3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
CID 59812646
[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-[2-(3-nitrophenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 10191900
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
CID 25233145
[[(2R,4S,5R)-3,4-dihydroxy-5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [naphthalen-2-ylmethoxy(oxido)phosphoryl] phosphate
CID 58989397
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 142643765
disodium;[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 133124988
disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 46873240
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140855136
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965

Frequently Asked Questions

What is the IUPAC name of [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?
The IUPAC name of [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid (CID 21059371) is [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid.
What is the SMILES notation for [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?
The canonical SMILES for [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid is O=c1n(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)Cc3cccc4ccccc34)C(O)C2O)ccc2nc(-c3cccc(C(F)(F)F)c3)cn12.
What is the InChIKey of [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?
The InChIKey is UPAYMVDOYFVBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N3O13P3/c30-29(31,32)20-9-4-7-18(13-20)22-14-35-24(33-22)11-12-34(28(35)38)27-26(37)25(36)23(46-27)15-45-50(41,42)48-51(43,44)47-49(39,40)16-19-8-3-6-17-5-1-2-10-21(17)19/h1-14,23,25-27,36-37H,15-16H2,(H,39,40)(H,41,42)(H,43,44).
What are the key properties of [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?
[[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid has a molecular weight of 775.46 g/mol, XLogP of 4.59, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[[3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid is sourced from PubChem (CID 21059371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).