[1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid

C47H70N3O7P — CID 144858413

IUPAC[1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid
SMILESCC(C)CCCCCCCCCCCCCCOCCCOP(=O)(O)COC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN1C=CC(N)=NC1O
InChIInChI=1S/C47H70N3O7P/c1-40(2)25-16-11-9-7-5-3-4-6-8-10-12-23-34-54-35-24-36-57-58(52,53)39-55-44(37-50-33-32-45(48)49-46(50)51)38-56-47(41-26-17-13-18-27-41,42-28-19-14-20-29-42)43-30-21-15-22-31-43/h13-15,17-22,26-33,40,44,46,51H,3-12,16,23-25,34-39H2,1-2H3,(H2,48,49)(H,52,53)
InChIKeyAQYJPGOGPVBCLA-UHFFFAOYSA-N
MW820.07 g/mol
LogP10.14
Rot. Bonds31

About [1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid

[1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid (PubChem CID 144858413) has the molecular formula C47H70N3O7P and a molecular weight of 820.07 g/mol. Its IUPAC name is [1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid.

Molecular Properties

Compound Name[1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid
PubChem CID144858413
Molecular FormulaC47H70N3O7P
Molecular Weight820.07 g/mol
Exact Mass819.50
IUPAC Name[1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid
SMILESCC(C)CCCCCCCCCCCCCCOCCCOP(=O)(O)COC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN1C=CC(N)=NC1O
InChIInChI=1S/C47H70N3O7P/c1-40(2)25-16-11-9-7-5-3-4-6-8-10-12-23-34-54-35-24-36-57-58(52,53)39-55-44(37-50-33-32-45(48)49-46(50)51)38-56-47(41-26-17-13-18-27-41,42-28-19-14-20-29-42)43-30-21-15-22-31-43/h13-15,17-22,26-33,40,44,46,51H,3-12,16,23-25,34-39H2,1-2H3,(H2,48,49)(H,52,53)
InChIKeyAQYJPGOGPVBCLA-UHFFFAOYSA-N
XLogP10.14
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.07
LogP ≤ 510.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid?
The IUPAC name of [1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid (CID 144858413) is [1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid.
What is the SMILES notation for [1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid?
The canonical SMILES for [1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid is CC(C)CCCCCCCCCCCCCCOCCCOP(=O)(O)COC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CN1C=CC(N)=NC1O.
What is the InChIKey of [1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid?
The InChIKey is AQYJPGOGPVBCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70N3O7P/c1-40(2)25-16-11-9-7-5-3-4-6-8-10-12-23-34-54-35-24-36-57-58(52,53)39-55-44(37-50-33-32-45(48)49-46(50)51)38-56-47(41-26-17-13-18-27-41,42-28-19-14-20-29-42)43-30-21-15-22-31-43/h13-15,17-22,26-33,40,44,46,51H,3-12,16,23-25,34-39H2,1-2H3,(H2,48,49)(H,52,53).
What are the key properties of [1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid?
[1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid has a molecular weight of 820.07 g/mol, XLogP of 10.14, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-3-trityloxypropan-2-yl]oxymethyl-[3-(15-methylhexadecoxy)propoxy]phosphinic acid is sourced from PubChem (CID 144858413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).