[[[(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

C29H27F3N3O13P3 — CID 59812646

IUPAC[[[(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
SMILESO=c1n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Cc3cccc4ccccc34)[C@H](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)/t23-,25+,26?,27-/m1/s1
InChIKeyUPAYMVDOYFVBRT-GZOJFTLESA-N
MW775.46 g/mol
LogP4.59
Rot. Bonds11

About [[[(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

[[[(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 (PubChem CID 59812646) has the molecular formula C29H27F3N3O13P3 and a molecular weight of 775.46 g/mol. Its IUPAC name is [[[(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.

Molecular Properties

Compound Name[[[(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
PubChem CID59812646
Molecular FormulaC29H27F3N3O13P3
Molecular Weight775.46 g/mol
Exact Mass775.07
IUPAC Name[[[(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
SMILESO=c1n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Cc3cccc4ccccc34)[C@H](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)/t23-,25+,26?,27-/m1/s1
InChIKeyUPAYMVDOYFVBRT-GZOJFTLESA-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 [[[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[(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?
The IUPAC name of [[[(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) is [[[(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.
What is the SMILES notation for [[[(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?
The canonical SMILES for [[[(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 is O=c1n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Cc3cccc4ccccc34)[C@H](O)C2O)ccc2nc(-c3cccc(C(F)(F)F)c3)cn12.
What is the InChIKey of [[[(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?
The InChIKey is UPAYMVDOYFVBRT-GZOJFTLESA-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)/t23-,25+,26?,27-/m1/s1.
What are the key properties of [[[(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?
[[[(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 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 [[[(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 is sourced from PubChem (CID 59812646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).