3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol

C12H20N6O3 — CID 18546867

IUPAC3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol
SMILESCn1c(OCCCO)nc2c(N)nc(NCCCO)nc21
InChIInChI=1S/C12H20N6O3/c1-18-10-8(15-12(18)21-7-3-6-20)9(13)16-11(17-10)14-4-2-5-19/h19-20H,2-7H2,1H3,(H3,13,14,16,17)
InChIKeyDPCDTNYZEHKYOV-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.50
Rot. Bonds8

About 3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol

3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol (PubChem CID 18546867) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol
PubChem CID18546867
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol
SMILESCn1c(OCCCO)nc2c(N)nc(NCCCO)nc21
InChIInChI=1S/C12H20N6O3/c1-18-10-8(15-12(18)21-7-3-6-20)9(13)16-11(17-10)14-4-2-5-19/h19-20H,2-7H2,1H3,(H3,13,14,16,17)
InChIKeyDPCDTNYZEHKYOV-UHFFFAOYSA-N
XLogP-0.50
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.50
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 3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol (CID 18546867) is 3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol is Cn1c(OCCCO)nc2c(N)nc(NCCCO)nc21.
What is the InChIKey of 3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol?
The InChIKey is DPCDTNYZEHKYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-18-10-8(15-12(18)21-7-3-6-20)9(13)16-11(17-10)14-4-2-5-19/h19-20H,2-7H2,1H3,(H3,13,14,16,17).
What are the key properties of 3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol?
3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol has a molecular weight of 296.33 g/mol, XLogP of -0.50, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-8-(3-hydroxypropoxy)-9-methylpurin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 18546867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).