[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium

C18H24N6OP+ — CID 71133718

IUPAC[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium
SMILESCCCCNc1nc(N)c2ncn(Cc3cccc(C[P+](C)=O)c3)c2n1
InChIInChI=1S/C18H24N6OP/c1-3-4-8-20-18-22-16(19)15-17(23-18)24(12-21-15)10-13-6-5-7-14(9-13)11-26(2)25/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H3,19,20,22,23)/q+1
InChIKeyXIJXDJOBSNTKBZ-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.63
Rot. Bonds8

About [3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium

[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium (PubChem CID 71133718) has the molecular formula C18H24N6OP+ and a molecular weight of 371.41 g/mol. Its IUPAC name is [3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium.

Molecular Properties

Compound Name[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium
PubChem CID71133718
Molecular FormulaC18H24N6OP+
Molecular Weight371.41 g/mol
Exact Mass371.17
IUPAC Name[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium
SMILESCCCCNc1nc(N)c2ncn(Cc3cccc(C[P+](C)=O)c3)c2n1
InChIInChI=1S/C18H24N6OP/c1-3-4-8-20-18-22-16(19)15-17(23-18)24(12-21-15)10-13-6-5-7-14(9-13)11-26(2)25/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H3,19,20,22,23)/q+1
InChIKeyXIJXDJOBSNTKBZ-UHFFFAOYSA-N
XLogP3.63
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of [3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium?
The IUPAC name of [3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium (CID 71133718) is [3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium.
What is the SMILES notation for [3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium?
The canonical SMILES for [3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium is CCCCNc1nc(N)c2ncn(Cc3cccc(C[P+](C)=O)c3)c2n1.
What is the InChIKey of [3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium?
The InChIKey is XIJXDJOBSNTKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OP/c1-3-4-8-20-18-22-16(19)15-17(23-18)24(12-21-15)10-13-6-5-7-14(9-13)11-26(2)25/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H3,19,20,22,23)/q+1.
What are the key properties of [3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium?
[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium has a molecular weight of 371.41 g/mol, XLogP of 3.63, 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-(butylamino)purin-9-yl]methyl]phenyl]methyl-methyl-oxophosphanium is sourced from PubChem (CID 71133718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).