[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid

C18H24N5O3P — CID 68840552

IUPAC[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
SMILESCCCCOc1nc(N)c2ncn(Cc3cccc(CP(C)(=O)O)c3)c2n1
InChIInChI=1S/C18H24N5O3P/c1-3-4-8-26-18-21-16(19)15-17(22-18)23(12-20-15)10-13-6-5-7-14(9-13)11-27(2,24)25/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,24,25)(H2,19,21,22)
InChIKeyCIDLIEXRXHEOPX-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.04
Rot. Bonds8

About [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid

[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid (PubChem CID 68840552) has the molecular formula C18H24N5O3P and a molecular weight of 389.40 g/mol. Its IUPAC name is [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid.

Molecular Properties

Compound Name[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
PubChem CID68840552
Molecular FormulaC18H24N5O3P
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Name[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
SMILESCCCCOc1nc(N)c2ncn(Cc3cccc(CP(C)(=O)O)c3)c2n1
InChIInChI=1S/C18H24N5O3P/c1-3-4-8-26-18-21-16(19)15-17(22-18)23(12-20-15)10-13-6-5-7-14(9-13)11-27(2,24)25/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,24,25)(H2,19,21,22)
InChIKeyCIDLIEXRXHEOPX-UHFFFAOYSA-N
XLogP3.04
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 58445265
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate
CID 159745732
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158758
3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
CID 18332714
methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158739
CID 159412447
CID 159412447
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate
CID 162189077
[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
CID 23158716
methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate
CID 160871672

Frequently Asked Questions

What is the IUPAC name of [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid?
The IUPAC name of [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid (CID 68840552) is [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid.
What is the SMILES notation for [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid?
The canonical SMILES for [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid is CCCCOc1nc(N)c2ncn(Cc3cccc(CP(C)(=O)O)c3)c2n1.
What is the InChIKey of [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid?
The InChIKey is CIDLIEXRXHEOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O3P/c1-3-4-8-26-18-21-16(19)15-17(22-18)23(12-20-15)10-13-6-5-7-14(9-13)11-27(2,24)25/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,24,25)(H2,19,21,22).
What are the key properties of [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid?
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid has a molecular weight of 389.40 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid is sourced from PubChem (CID 68840552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).