[3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid

C33H38N5O5P — CID 69305708

IUPAC[3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid
SMILESCCN(CC)c1ncnc2c1ncn2C(CCOCP(=O)(O)O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38N5O5P/c1-3-37(4-2)31-30-32(35-23-34-31)38(24-36-30)29(20-21-42-25-44(39,40)41)22-43-33(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,23-24,29H,3-4,20-22,25H2,1-2H3,(H2,39,40,41)
InChIKeyYHNKZOMSFGWOQU-UHFFFAOYSA-N
MW615.67 g/mol
LogP5.76
Rot. Bonds15

About [3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid

[3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid (PubChem CID 69305708) has the molecular formula C33H38N5O5P and a molecular weight of 615.67 g/mol. Its IUPAC name is [3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid.

Molecular Properties

Compound Name[3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid
PubChem CID69305708
Molecular FormulaC33H38N5O5P
Molecular Weight615.67 g/mol
Exact Mass615.26
IUPAC Name[3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid
SMILESCCN(CC)c1ncnc2c1ncn2C(CCOCP(=O)(O)O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38N5O5P/c1-3-37(4-2)31-30-32(35-23-34-31)38(24-36-30)29(20-21-42-25-44(39,40)41)22-43-33(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,23-24,29H,3-4,20-22,25H2,1-2H3,(H2,39,40,41)
InChIKeyYHNKZOMSFGWOQU-UHFFFAOYSA-N
XLogP5.76
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid?
The IUPAC name of [3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid (CID 69305708) is [3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid.
What is the SMILES notation for [3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid?
The canonical SMILES for [3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid is CCN(CC)c1ncnc2c1ncn2C(CCOCP(=O)(O)O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid?
The InChIKey is YHNKZOMSFGWOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N5O5P/c1-3-37(4-2)31-30-32(35-23-34-31)38(24-36-30)29(20-21-42-25-44(39,40)41)22-43-33(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,23-24,29H,3-4,20-22,25H2,1-2H3,(H2,39,40,41).
What are the key properties of [3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid?
[3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid has a molecular weight of 615.67 g/mol, XLogP of 5.76, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid is sourced from PubChem (CID 69305708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).