1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione

C41H41BrN3O7P — CID 158086352

IUPAC1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione
SMILESCOc1ccc(C(OCC2OC(n3cc(Br)c(=O)[nH]c3=O)CC2OP2O[C@@H](c3ccccc3)[C@H]3CCCN32)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C41H41BrN3O7P/c1-27-15-17-30(18-16-27)41(29-12-7-4-8-13-29,31-19-21-32(48-2)22-20-31)49-26-36-35(24-37(50-36)44-25-33(42)39(46)43-40(44)47)51-53-45-23-9-14-34(45)38(52-53)28-10-5-3-6-11-28/h3-8,10-13,15-22,25,34-38H,9,14,23-24,26H2,1-2H3,(H,43,46,47)/t34-,35?,36?,37?,38+,41?,53?/m1/s1
InChIKeyFNOIRLWAGQHHLM-PDYVEADYSA-N
MW798.67 g/mol
LogP7.76
Rot. Bonds11

About 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione

1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione (PubChem CID 158086352) has the molecular formula C41H41BrN3O7P and a molecular weight of 798.67 g/mol. Its IUPAC name is 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione
PubChem CID158086352
Molecular FormulaC41H41BrN3O7P
Molecular Weight798.67 g/mol
Exact Mass797.19
IUPAC Name1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione
SMILESCOc1ccc(C(OCC2OC(n3cc(Br)c(=O)[nH]c3=O)CC2OP2O[C@@H](c3ccccc3)[C@H]3CCCN32)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C41H41BrN3O7P/c1-27-15-17-30(18-16-27)41(29-12-7-4-8-13-29,31-19-21-32(48-2)22-20-31)49-26-36-35(24-37(50-36)44-25-33(42)39(46)43-40(44)47)51-53-45-23-9-14-34(45)38(52-53)28-10-5-3-6-11-28/h3-8,10-13,15-22,25,34-38H,9,14,23-24,26H2,1-2H3,(H,43,46,47)/t34-,35?,36?,37?,38+,41?,53?/m1/s1
InChIKeyFNOIRLWAGQHHLM-PDYVEADYSA-N
XLogP7.76
TPSA104.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.67
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione with MolForge

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Related Compounds

1-[4-[[(3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 158086353
1-[(2R,4S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 73332318
1-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-[(4-nitrophenyl)methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 73330991
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(3R)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102454830
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102482121
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
CID 14444365
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10909140
1-[(2R,4S,5R)-4-(azidomethoxy)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71733665

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione (CID 158086352) is 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione is COc1ccc(C(OCC2OC(n3cc(Br)c(=O)[nH]c3=O)CC2OP2O[C@@H](c3ccccc3)[C@H]3CCCN32)(c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The InChIKey is FNOIRLWAGQHHLM-PDYVEADYSA-N. The full InChI is InChI=1S/C41H41BrN3O7P/c1-27-15-17-30(18-16-27)41(29-12-7-4-8-13-29,31-19-21-32(48-2)22-20-31)49-26-36-35(24-37(50-36)44-25-33(42)39(46)43-40(44)47)51-53-45-23-9-14-34(45)38(52-53)28-10-5-3-6-11-28/h3-8,10-13,15-22,25,34-38H,9,14,23-24,26H2,1-2H3,(H,43,46,47)/t34-,35?,36?,37?,38+,41?,53?/m1/s1.
What are the key properties of 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione has a molecular weight of 798.67 g/mol, XLogP of 7.76, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 158086352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).