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

C18H25N6O4P — CID 71133742

IUPAC[3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid
SMILESCCCCN(C)c1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(=O)(O)O)c3)c2n1
InChIInChI=1S/C18H25N6O4P/c1-3-4-8-23(2)17-21-15(19)14-16(22-17)24(18(25)20-14)10-12-6-5-7-13(9-12)11-29(26,27)28/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,20,25)(H2,19,21,22)(H2,26,27,28)
InChIKeyGTCJJRFRSOQDMY-UHFFFAOYSA-N
MW420.41 g/mol
LogP1.66
Rot. Bonds8

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

[3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid (PubChem CID 71133742) has the molecular formula C18H25N6O4P and a molecular weight of 420.41 g/mol. Its IUPAC name is [3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid
PubChem CID71133742
Molecular FormulaC18H25N6O4P
Molecular Weight420.41 g/mol
Exact Mass420.17
IUPAC Name[3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid
SMILESCCCCN(C)c1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(=O)(O)O)c3)c2n1
InChIInChI=1S/C18H25N6O4P/c1-3-4-8-23(2)17-21-15(19)14-16(22-17)24(18(25)20-14)10-12-6-5-7-13(9-12)11-29(26,27)28/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,20,25)(H2,19,21,22)(H2,26,27,28)
InChIKeyGTCJJRFRSOQDMY-UHFFFAOYSA-N
XLogP1.66
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid?
The IUPAC name of [3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid (CID 71133742) is [3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid?
The canonical SMILES for [3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid is CCCCN(C)c1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(=O)(O)O)c3)c2n1.
What is the InChIKey of [3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid?
The InChIKey is GTCJJRFRSOQDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N6O4P/c1-3-4-8-23(2)17-21-15(19)14-16(22-17)24(18(25)20-14)10-12-6-5-7-13(9-12)11-29(26,27)28/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,20,25)(H2,19,21,22)(H2,26,27,28).
What are the key properties of [3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid?
[3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid has a molecular weight of 420.41 g/mol, XLogP of 1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-amino-2-[butyl(methyl)amino]-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 71133742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).