[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid

C18H24N5O4P — CID 24898959

IUPAC[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(C)(=O)O)c3)c2n1
InChIInChI=1S/C18H24N5O4P/c1-3-4-8-27-17-21-15(19)14-16(22-17)23(18(24)20-14)10-12-6-5-7-13(9-12)11-28(2,25)26/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,20,24)(H,25,26)(H2,19,21,22)
InChIKeyNPWDGGLLHZRLQP-UHFFFAOYSA-N
MW405.40 g/mol
LogP2.33
Rot. Bonds8

About [3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid

[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid (PubChem CID 24898959) has the molecular formula C18H24N5O4P and a molecular weight of 405.40 g/mol. Its IUPAC name is [3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid.

Molecular Properties

Compound Name[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
PubChem CID24898959
Molecular FormulaC18H24N5O4P
Molecular Weight405.40 g/mol
Exact Mass405.16
IUPAC Name[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(C)(=O)O)c3)c2n1
InChIInChI=1S/C18H24N5O4P/c1-3-4-8-27-17-21-15(19)14-16(22-17)23(18(24)20-14)10-12-6-5-7-13(9-12)11-28(2,25)26/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,20,24)(H,25,26)(H2,19,21,22)
InChIKeyNPWDGGLLHZRLQP-UHFFFAOYSA-N
XLogP2.33
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
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

[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
CID 67263354
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile
CID 23158773

Frequently Asked Questions

What is the IUPAC name of [3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid?
The IUPAC name of [3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid (CID 24898959) is [3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid.
What is the SMILES notation for [3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid?
The canonical SMILES for [3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(C)(=O)O)c3)c2n1.
What is the InChIKey of [3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid?
The InChIKey is NPWDGGLLHZRLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O4P/c1-3-4-8-27-17-21-15(19)14-16(22-17)23(18(24)20-14)10-12-6-5-7-13(9-12)11-28(2,25)26/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,20,24)(H,25,26)(H2,19,21,22).
What are the key properties of [3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid?
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid has a molecular weight of 405.40 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid is sourced from PubChem (CID 24898959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).