3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol

C11H18N6O — CID 10634429

IUPAC3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol
SMILESCC(C)n1cnc2c(N)nc(NCCCO)nc21
InChIInChI=1S/C11H18N6O/c1-7(2)17-6-14-8-9(12)15-11(16-10(8)17)13-4-3-5-18/h6-7,18H,3-5H2,1-2H3,(H3,12,13,15,16)
InChIKeyPGSHABRJZCOCPJ-UHFFFAOYSA-N
MW250.31 g/mol
LogP0.78
Rot. Bonds5

About 3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol

3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol (PubChem CID 10634429) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is 3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol
PubChem CID10634429
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC Name3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol
SMILESCC(C)n1cnc2c(N)nc(NCCCO)nc21
InChIInChI=1S/C11H18N6O/c1-7(2)17-6-14-8-9(12)15-11(16-10(8)17)13-4-3-5-18/h6-7,18H,3-5H2,1-2H3,(H3,12,13,15,16)
InChIKeyPGSHABRJZCOCPJ-UHFFFAOYSA-N
XLogP0.78
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 50.78
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 3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol?
The IUPAC name of 3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol (CID 10634429) is 3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol is CC(C)n1cnc2c(N)nc(NCCCO)nc21.
What is the InChIKey of 3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol?
The InChIKey is PGSHABRJZCOCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O/c1-7(2)17-6-14-8-9(12)15-11(16-10(8)17)13-4-3-5-18/h6-7,18H,3-5H2,1-2H3,(H3,12,13,15,16).
What are the key properties of 3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol?
3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol has a molecular weight of 250.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-9-propan-2-ylpurin-2-yl)amino]propan-1-ol is sourced from PubChem (CID 10634429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).