3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol

C15H17N5O2 — CID 18332714

IUPAC3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
SMILESNc1nc(OCCCO)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C15H17N5O2/c16-13-12-14(19-15(18-13)22-8-4-7-21)20(10-17-12)9-11-5-2-1-3-6-11/h1-3,5-6,10,21H,4,7-9H2,(H2,16,18,19)
InChIKeyMIHNSGHFSKJNSB-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.22
Rot. Bonds6

About 3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol

3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol (PubChem CID 18332714) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol.

Molecular Properties

Compound Name3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
PubChem CID18332714
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
SMILESNc1nc(OCCCO)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C15H17N5O2/c16-13-12-14(19-15(18-13)22-8-4-7-21)20(10-17-12)9-11-5-2-1-3-6-11/h1-3,5-6,10,21H,4,7-9H2,(H2,16,18,19)
InChIKeyMIHNSGHFSKJNSB-UHFFFAOYSA-N
XLogP1.22
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
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-benzylpurin-2-yl)oxypropan-1-ol?
The IUPAC name of 3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol (CID 18332714) is 3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol.
What is the SMILES notation for 3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol?
The canonical SMILES for 3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol is Nc1nc(OCCCO)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of 3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol?
The InChIKey is MIHNSGHFSKJNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c16-13-12-14(19-15(18-13)22-8-4-7-21)20(10-17-12)9-11-5-2-1-3-6-11/h1-3,5-6,10,21H,4,7-9H2,(H2,16,18,19).
What are the key properties of 3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol?
3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol has a molecular weight of 299.33 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol is sourced from PubChem (CID 18332714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).