(3R)-3-(6-chloropurin-9-yl)dodecan-1-ol

C17H27ClN4O — CID 164621594

IUPAC(3R)-3-(6-chloropurin-9-yl)dodecan-1-ol
SMILESCCCCCCCCC[C@H](CCO)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C17H27ClN4O/c1-2-3-4-5-6-7-8-9-14(10-11-23)22-13-21-15-16(18)19-12-20-17(15)22/h12-14,23H,2-11H2,1H3/t14-/m1/s1
InChIKeyMHBHHVMAUSLZPW-CQSZACIVSA-N
MW338.88 g/mol
LogP4.54
Rot. Bonds11

About (3R)-3-(6-chloropurin-9-yl)dodecan-1-ol

(3R)-3-(6-chloropurin-9-yl)dodecan-1-ol (PubChem CID 164621594) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is (3R)-3-(6-chloropurin-9-yl)dodecan-1-ol.

Molecular Properties

Compound Name(3R)-3-(6-chloropurin-9-yl)dodecan-1-ol
PubChem CID164621594
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name(3R)-3-(6-chloropurin-9-yl)dodecan-1-ol
SMILESCCCCCCCCC[C@H](CCO)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C17H27ClN4O/c1-2-3-4-5-6-7-8-9-14(10-11-23)22-13-21-15-16(18)19-12-20-17(15)22/h12-14,23H,2-11H2,1H3/t14-/m1/s1
InChIKeyMHBHHVMAUSLZPW-CQSZACIVSA-N
XLogP4.54
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-3-(6-chloropurin-9-yl)dodecan-1-ol?
The IUPAC name of (3R)-3-(6-chloropurin-9-yl)dodecan-1-ol (CID 164621594) is (3R)-3-(6-chloropurin-9-yl)dodecan-1-ol.
What is the SMILES notation for (3R)-3-(6-chloropurin-9-yl)dodecan-1-ol?
The canonical SMILES for (3R)-3-(6-chloropurin-9-yl)dodecan-1-ol is CCCCCCCCC[C@H](CCO)n1cnc2c(Cl)ncnc21.
What is the InChIKey of (3R)-3-(6-chloropurin-9-yl)dodecan-1-ol?
The InChIKey is MHBHHVMAUSLZPW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-2-3-4-5-6-7-8-9-14(10-11-23)22-13-21-15-16(18)19-12-20-17(15)22/h12-14,23H,2-11H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-(6-chloropurin-9-yl)dodecan-1-ol?
(3R)-3-(6-chloropurin-9-yl)dodecan-1-ol has a molecular weight of 338.88 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6-chloropurin-9-yl)dodecan-1-ol is sourced from PubChem (CID 164621594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).