[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid

C63H96N10O10P2Si — CID 167652483

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCc1ccc(C#CC(C)(C)C)cc1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCc1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C32H48N5O5P.C31H48N5O5PSi/c1-26(22-37-24-36-29-30(33)34-23-35-31(29)37)41-25-43(38,39)42-21-20-40-19-11-9-7-5-6-8-10-12-27-13-15-28(16-14-27)17-18-32(2,3)4;1-26(22-36-24-35-29-30(32)33-23-34-31(29)36)40-25-42(37,38)41-20-19-39-18-11-9-7-5-6-8-10-12-27-13-15-28(16-14-27)17-21-43(2,3)4/h13-16,23-24,26H,5-12,19-22,25H2,1-4H3,(H,38,39)(H2,33,34,35);13-16,23-24,26H,5-12,18-20,22,25H2,1-4H3,(H,37,38)(H2,32,33,34)/t2*26-/m11/s1
InChIKeyQTVLFUDJQIJKMA-YUPNRWLYSA-N
MW1243.55 g/mol
LogP12.55
Rot. Bonds38

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid (PubChem CID 167652483) has the molecular formula C63H96N10O10P2Si and a molecular weight of 1243.55 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid
PubChem CID167652483
Molecular FormulaC63H96N10O10P2Si
Molecular Weight1243.55 g/mol
Exact Mass1242.66
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCc1ccc(C#CC(C)(C)C)cc1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCc1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C32H48N5O5P.C31H48N5O5PSi/c1-26(22-37-24-36-29-30(33)34-23-35-31(29)37)41-25-43(38,39)42-21-20-40-19-11-9-7-5-6-8-10-12-27-13-15-28(16-14-27)17-18-32(2,3)4;1-26(22-36-24-35-29-30(32)33-23-34-31(29)36)40-25-42(37,38)41-20-19-39-18-11-9-7-5-6-8-10-12-27-13-15-28(16-14-27)17-21-43(2,3)4/h13-16,23-24,26H,5-12,19-22,25H2,1-4H3,(H,38,39)(H2,33,34,35);13-16,23-24,26H,5-12,18-20,22,25H2,1-4H3,(H,37,38)(H2,32,33,34)/t2*26-/m11/s1
InChIKeyQTVLFUDJQIJKMA-YUPNRWLYSA-N
XLogP12.55
TPSA269.22 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.55
LogP ≤ 512.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid with MolForge

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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid
CID 156642287
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-heptadec-16-ynoxyethoxy)phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(16-trimethylsilylhexadec-15-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-trimethylsilylpentadecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-trimethylsilylpentadec-14-ynoxy)ethoxy]phosphinic acid
CID 167549547
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[4-(trifluoromethyl)phenyl]dodecoxy]ethoxy]phosphinic acid
CID 156642357
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid
CID 156642405
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane
CID 166627399
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(12-pyridin-3-yldodecoxy)propoxy]phosphinic acid
CID 156642390
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid
CID 156642314
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane
CID 166636153
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-(4-fluorophenyl)dodecylsulfanyl]propoxy]phosphinic acid
CID 156642341
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadecoxy)phosphinic acid;azane
CID 175774143
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid
CID 167618671
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid
CID 165160397

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid (CID 167652483) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCc1ccc(C#CC(C)(C)C)cc1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCc1ccc(C#C[Si](C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid?
The InChIKey is QTVLFUDJQIJKMA-YUPNRWLYSA-N. The full InChI is InChI=1S/C32H48N5O5P.C31H48N5O5PSi/c1-26(22-37-24-36-29-30(33)34-23-35-31(29)37)41-25-43(38,39)42-21-20-40-19-11-9-7-5-6-8-10-12-27-13-15-28(16-14-27)17-18-32(2,3)4;1-26(22-36-24-35-29-30(32)33-23-34-31(29)36)40-25-42(37,38)41-20-19-39-18-11-9-7-5-6-8-10-12-27-13-15-28(16-14-27)17-21-43(2,3)4/h13-16,23-24,26H,5-12,19-22,25H2,1-4H3,(H,38,39)(H2,33,34,35);13-16,23-24,26H,5-12,18-20,22,25H2,1-4H3,(H,37,38)(H2,32,33,34)/t2*26-/m11/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid has a molecular weight of 1243.55 g/mol, XLogP of 12.55, 38 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonoxy]ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(2-trimethylsilylethynyl)phenyl]nonoxy]ethoxy]phosphinic acid is sourced from PubChem (CID 167652483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).