9-[(3R)-1-azidododecan-3-yl]-6-chloropurine

C17H26ClN7 — CID 164613868

IUPAC9-[(3R)-1-azidododecan-3-yl]-6-chloropurine
SMILESCCCCCCCCC[C@H](CCN=[N+]=[N-])n1cnc2c(Cl)ncnc21
InChIInChI=1S/C17H26ClN7/c1-2-3-4-5-6-7-8-9-14(10-11-23-24-19)25-13-22-15-16(18)20-12-21-17(15)25/h12-14H,2-11H2,1H3/t14-/m1/s1
InChIKeyCPJMFPYMOAOQRR-CQSZACIVSA-N
MW363.90 g/mol
LogP5.86
Rot. Bonds12

About 9-[(3R)-1-azidododecan-3-yl]-6-chloropurine

9-[(3R)-1-azidododecan-3-yl]-6-chloropurine (PubChem CID 164613868) has the molecular formula C17H26ClN7 and a molecular weight of 363.90 g/mol. Its IUPAC name is 9-[(3R)-1-azidododecan-3-yl]-6-chloropurine.

Molecular Properties

Compound Name9-[(3R)-1-azidododecan-3-yl]-6-chloropurine
PubChem CID164613868
Molecular FormulaC17H26ClN7
Molecular Weight363.90 g/mol
Exact Mass363.19
IUPAC Name9-[(3R)-1-azidododecan-3-yl]-6-chloropurine
SMILESCCCCCCCCC[C@H](CCN=[N+]=[N-])n1cnc2c(Cl)ncnc21
InChIInChI=1S/C17H26ClN7/c1-2-3-4-5-6-7-8-9-14(10-11-23-24-19)25-13-22-15-16(18)20-12-21-17(15)25/h12-14H,2-11H2,1H3/t14-/m1/s1
InChIKeyCPJMFPYMOAOQRR-CQSZACIVSA-N
XLogP5.86
TPSA92.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.90
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(3R)-1-azidododecan-3-yl]-6-chloropurine?
The IUPAC name of 9-[(3R)-1-azidododecan-3-yl]-6-chloropurine (CID 164613868) is 9-[(3R)-1-azidododecan-3-yl]-6-chloropurine.
What is the SMILES notation for 9-[(3R)-1-azidododecan-3-yl]-6-chloropurine?
The canonical SMILES for 9-[(3R)-1-azidododecan-3-yl]-6-chloropurine is CCCCCCCCC[C@H](CCN=[N+]=[N-])n1cnc2c(Cl)ncnc21.
What is the InChIKey of 9-[(3R)-1-azidododecan-3-yl]-6-chloropurine?
The InChIKey is CPJMFPYMOAOQRR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26ClN7/c1-2-3-4-5-6-7-8-9-14(10-11-23-24-19)25-13-22-15-16(18)20-12-21-17(15)25/h12-14H,2-11H2,1H3/t14-/m1/s1.
What are the key properties of 9-[(3R)-1-azidododecan-3-yl]-6-chloropurine?
9-[(3R)-1-azidododecan-3-yl]-6-chloropurine has a molecular weight of 363.90 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R)-1-azidododecan-3-yl]-6-chloropurine is sourced from PubChem (CID 164613868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).