3-(6-aminopurin-9-yl)tridecan-1-ol

C18H31N5O — CID 156697632

IUPAC3-(6-aminopurin-9-yl)tridecan-1-ol
SMILESCCCCCCCCCCC(CCO)n1cnc2c(N)ncnc21
InChIInChI=1S/C18H31N5O/c1-2-3-4-5-6-7-8-9-10-15(11-12-24)23-14-22-16-17(19)20-13-21-18(16)23/h13-15,24H,2-12H2,1H3,(H2,19,20,21)
InChIKeyDKAWITHQNRTTDG-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.86
Rot. Bonds12

About 3-(6-aminopurin-9-yl)tridecan-1-ol

3-(6-aminopurin-9-yl)tridecan-1-ol (PubChem CID 156697632) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)tridecan-1-ol.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)tridecan-1-ol
PubChem CID156697632
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name3-(6-aminopurin-9-yl)tridecan-1-ol
SMILESCCCCCCCCCCC(CCO)n1cnc2c(N)ncnc21
InChIInChI=1S/C18H31N5O/c1-2-3-4-5-6-7-8-9-10-15(11-12-24)23-14-22-16-17(19)20-13-21-18(16)23/h13-15,24H,2-12H2,1H3,(H2,19,20,21)
InChIKeyDKAWITHQNRTTDG-UHFFFAOYSA-N
XLogP3.86
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-aminopurin-9-yl)tridecan-1-ol?
The IUPAC name of 3-(6-aminopurin-9-yl)tridecan-1-ol (CID 156697632) is 3-(6-aminopurin-9-yl)tridecan-1-ol.
What is the SMILES notation for 3-(6-aminopurin-9-yl)tridecan-1-ol?
The canonical SMILES for 3-(6-aminopurin-9-yl)tridecan-1-ol is CCCCCCCCCCC(CCO)n1cnc2c(N)ncnc21.
What is the InChIKey of 3-(6-aminopurin-9-yl)tridecan-1-ol?
The InChIKey is DKAWITHQNRTTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-2-3-4-5-6-7-8-9-10-15(11-12-24)23-14-22-16-17(19)20-13-21-18(16)23/h13-15,24H,2-12H2,1H3,(H2,19,20,21).
What are the key properties of 3-(6-aminopurin-9-yl)tridecan-1-ol?
3-(6-aminopurin-9-yl)tridecan-1-ol has a molecular weight of 333.48 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)tridecan-1-ol is sourced from PubChem (CID 156697632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).