3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid

C18H30N6O4 — CID 66781348

IUPAC3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCN(C(=O)O)C(C)(C)C)c2n1
InChIInChI=1S/C18H30N6O4/c1-6-7-11-28-15-21-13(19)12-14(22-15)23(16(20-12)27-5)9-8-10-24(17(25)26)18(2,3)4/h6-11H2,1-5H3,(H,25,26)(H2,19,21,22)
InChIKeyOSHVUXYLBCQBLN-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.76
Rot. Bonds9

About 3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid

3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid (PubChem CID 66781348) has the molecular formula C18H30N6O4 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
PubChem CID66781348
Molecular FormulaC18H30N6O4
Molecular Weight394.48 g/mol
Exact Mass394.23
IUPAC Name3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCN(C(=O)O)C(C)(C)C)c2n1
InChIInChI=1S/C18H30N6O4/c1-6-7-11-28-15-21-13(19)12-14(22-15)23(16(20-12)27-5)9-8-10-24(17(25)26)18(2,3)4/h6-11H2,1-5H3,(H,25,26)(H2,19,21,22)
InChIKeyOSHVUXYLBCQBLN-UHFFFAOYSA-N
XLogP2.76
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
CID 58291076
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid
CID 67389795
2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid
CID 67389642
2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 23158561
methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
2-butoxy-8-methoxy-9-(piperidin-3-ylmethyl)purin-6-amine
CID 58306241

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid?
The IUPAC name of 3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid (CID 66781348) is 3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid.
What is the SMILES notation for 3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid?
The canonical SMILES for 3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid is CCCCOc1nc(N)c2nc(OC)n(CCCN(C(=O)O)C(C)(C)C)c2n1.
What is the InChIKey of 3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid?
The InChIKey is OSHVUXYLBCQBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O4/c1-6-7-11-28-15-21-13(19)12-14(22-15)23(16(20-12)27-5)9-8-10-24(17(25)26)18(2,3)4/h6-11H2,1-5H3,(H,25,26)(H2,19,21,22).
What are the key properties of 3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid?
3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid has a molecular weight of 394.48 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid is sourced from PubChem (CID 66781348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).