3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol

C20H35N5O — CID 156697604

IUPAC3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol
SMILESCCCCCCCCCCC(CCO)n1cnc2c(N(C)C)ncnc21
InChIInChI=1S/C20H35N5O/c1-4-5-6-7-8-9-10-11-12-17(13-14-26)25-16-23-18-19(24(2)3)21-15-22-20(18)25/h15-17,26H,4-14H2,1-3H3
InChIKeyKOWGUQQDFJNHRC-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.35
Rot. Bonds13

About 3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol

3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol (PubChem CID 156697604) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol.

Molecular Properties

Compound Name3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol
PubChem CID156697604
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol
SMILESCCCCCCCCCCC(CCO)n1cnc2c(N(C)C)ncnc21
InChIInChI=1S/C20H35N5O/c1-4-5-6-7-8-9-10-11-12-17(13-14-26)25-16-23-18-19(24(2)3)21-15-22-20(18)25/h15-17,26H,4-14H2,1-3H3
InChIKeyKOWGUQQDFJNHRC-UHFFFAOYSA-N
XLogP4.35
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
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-(dimethylamino)purin-9-yl]tridecan-1-ol?
The IUPAC name of 3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol (CID 156697604) is 3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol.
What is the SMILES notation for 3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol?
The canonical SMILES for 3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol is CCCCCCCCCCC(CCO)n1cnc2c(N(C)C)ncnc21.
What is the InChIKey of 3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol?
The InChIKey is KOWGUQQDFJNHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-4-5-6-7-8-9-10-11-12-17(13-14-26)25-16-23-18-19(24(2)3)21-15-22-20(18)25/h15-17,26H,4-14H2,1-3H3.
What are the key properties of 3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol?
3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol has a molecular weight of 361.53 g/mol, XLogP of 4.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethylamino)purin-9-yl]tridecan-1-ol is sourced from PubChem (CID 156697604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).