1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea

C22H31N7O4 — CID 23158545

IUPAC1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCCNC(=O)Nc3cccc(CO)c3)c2n1
InChIInChI=1S/C22H31N7O4/c1-3-4-12-33-21-27-18(23)17-19(28-21)29(22(26-17)32-2)11-6-5-10-24-20(31)25-16-9-7-8-15(13-16)14-30/h7-9,13,30H,3-6,10-12,14H2,1-2H3,(H2,23,27,28)(H2,24,25,31)
InChIKeyUJBPUTWZUBVEKD-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.69
Rot. Bonds12

About 1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea

1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea (PubChem CID 23158545) has the molecular formula C22H31N7O4 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea
PubChem CID23158545
Molecular FormulaC22H31N7O4
Molecular Weight457.54 g/mol
Exact Mass457.24
IUPAC Name1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCCNC(=O)Nc3cccc(CO)c3)c2n1
InChIInChI=1S/C22H31N7O4/c1-3-4-12-33-21-27-18(23)17-19(28-21)29(22(26-17)32-2)11-6-5-10-24-20(31)25-16-9-7-8-15(13-16)14-30/h7-9,13,30H,3-6,10-12,14H2,1-2H3,(H2,23,27,28)(H2,24,25,31)
InChIKeyUJBPUTWZUBVEKD-UHFFFAOYSA-N
XLogP2.69
TPSA149.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea (CID 23158545) is 1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea is CCCCOc1nc(N)c2nc(OC)n(CCCCNC(=O)Nc3cccc(CO)c3)c2n1.
What is the InChIKey of 1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea?
The InChIKey is UJBPUTWZUBVEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O4/c1-3-4-12-33-21-27-18(23)17-19(28-21)29(22(26-17)32-2)11-6-5-10-24-20(31)25-16-9-7-8-15(13-16)14-30/h7-9,13,30H,3-6,10-12,14H2,1-2H3,(H2,23,27,28)(H2,24,25,31).
What are the key properties of 1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea?
1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea has a molecular weight of 457.54 g/mol, XLogP of 2.69, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-2-butoxy-8-methoxypurin-9-yl)butyl]-3-[3-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 23158545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).