4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate

C25H36N6O5 — CID 11620313

IUPAC4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CC(=O)OCCCCN(C)C)ccc3OC)c2n1
InChIInChI=1S/C25H36N6O5/c1-5-6-12-36-24-28-22(26)21-23(29-24)31(25(33)27-21)16-18-14-17(9-10-19(18)34-4)15-20(32)35-13-8-7-11-30(2)3/h9-10,14H,5-8,11-13,15-16H2,1-4H3,(H,27,33)(H2,26,28,29)
InChIKeySFJIOXNJFIGDHU-UHFFFAOYSA-N
MW500.60 g/mol
LogP2.37
Rot. Bonds14

About 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate

4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate (PubChem CID 11620313) has the molecular formula C25H36N6O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Name4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
PubChem CID11620313
Molecular FormulaC25H36N6O5
Molecular Weight500.60 g/mol
Exact Mass500.27
IUPAC Name4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CC(=O)OCCCCN(C)C)ccc3OC)c2n1
InChIInChI=1S/C25H36N6O5/c1-5-6-12-36-24-28-22(26)21-23(29-24)31(25(33)27-21)16-18-14-17(9-10-19(18)34-4)15-20(32)35-13-8-7-11-30(2)3/h9-10,14H,5-8,11-13,15-16H2,1-4H3,(H,27,33)(H2,26,28,29)
InChIKeySFJIOXNJFIGDHU-UHFFFAOYSA-N
XLogP2.37
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate?
The IUPAC name of 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate (CID 11620313) is 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate?
The canonical SMILES for 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CC(=O)OCCCCN(C)C)ccc3OC)c2n1.
What is the InChIKey of 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate?
The InChIKey is SFJIOXNJFIGDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O5/c1-5-6-12-36-24-28-22(26)21-23(29-24)31(25(33)27-21)16-18-14-17(9-10-19(18)34-4)15-20(32)35-13-8-7-11-30(2)3/h9-10,14H,5-8,11-13,15-16H2,1-4H3,(H,27,33)(H2,26,28,29).
What are the key properties of 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate?
4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate has a molecular weight of 500.60 g/mol, XLogP of 2.37, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 11620313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).