6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one

C12H20N6O2 — CID 66782075

IUPAC6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN)c2n1
InChIInChI=1S/C12H20N6O2/c1-2-3-7-20-11-16-9(14)8-10(17-11)18(6-4-5-13)12(19)15-8/h2-7,13H2,1H3,(H,15,19)(H2,14,16,17)
InChIKeyKBWAPFUJDDTQQC-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.23
Rot. Bonds7

About 6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one

6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one (PubChem CID 66782075) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one
PubChem CID66782075
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN)c2n1
InChIInChI=1S/C12H20N6O2/c1-2-3-7-20-11-16-9(14)8-10(17-11)18(6-4-5-13)12(19)15-8/h2-7,13H2,1H3,(H,15,19)(H2,14,16,17)
InChIKeyKBWAPFUJDDTQQC-UHFFFAOYSA-N
XLogP0.23
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one (CID 66782075) is 6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN)c2n1.
What is the InChIKey of 6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one?
The InChIKey is KBWAPFUJDDTQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-2-3-7-20-11-16-9(14)8-10(17-11)18(6-4-5-13)12(19)15-8/h2-7,13H2,1H3,(H,15,19)(H2,14,16,17).
What are the key properties of 6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one?
6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one has a molecular weight of 280.33 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(3-aminopropyl)-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 66782075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).