9-(3-bromopropyl)-2-chloro-6-methoxypurine

C9H10BrClN4O — CID 87244085

IUPAC9-(3-bromopropyl)-2-chloro-6-methoxypurine
SMILESCOc1nc(Cl)nc2c1ncn2CCCBr
InChIInChI=1S/C9H10BrClN4O/c1-16-8-6-7(13-9(11)14-8)15(5-12-6)4-2-3-10/h5H,2-4H2,1H3
InChIKeyUAIXJYCICDRTSZ-UHFFFAOYSA-N
MW305.56 g/mol
LogP2.27
Rot. Bonds4

About 9-(3-bromopropyl)-2-chloro-6-methoxypurine

9-(3-bromopropyl)-2-chloro-6-methoxypurine (PubChem CID 87244085) has the molecular formula C9H10BrClN4O and a molecular weight of 305.56 g/mol. Its IUPAC name is 9-(3-bromopropyl)-2-chloro-6-methoxypurine.

Molecular Properties

Compound Name9-(3-bromopropyl)-2-chloro-6-methoxypurine
PubChem CID87244085
Molecular FormulaC9H10BrClN4O
Molecular Weight305.56 g/mol
Exact Mass303.97
IUPAC Name9-(3-bromopropyl)-2-chloro-6-methoxypurine
SMILESCOc1nc(Cl)nc2c1ncn2CCCBr
InChIInChI=1S/C9H10BrClN4O/c1-16-8-6-7(13-9(11)14-8)15(5-12-6)4-2-3-10/h5H,2-4H2,1H3
InChIKeyUAIXJYCICDRTSZ-UHFFFAOYSA-N
XLogP2.27
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromopropyl)-2-chloro-6-methoxypurine?
The IUPAC name of 9-(3-bromopropyl)-2-chloro-6-methoxypurine (CID 87244085) is 9-(3-bromopropyl)-2-chloro-6-methoxypurine.
What is the SMILES notation for 9-(3-bromopropyl)-2-chloro-6-methoxypurine?
The canonical SMILES for 9-(3-bromopropyl)-2-chloro-6-methoxypurine is COc1nc(Cl)nc2c1ncn2CCCBr.
What is the InChIKey of 9-(3-bromopropyl)-2-chloro-6-methoxypurine?
The InChIKey is UAIXJYCICDRTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN4O/c1-16-8-6-7(13-9(11)14-8)15(5-12-6)4-2-3-10/h5H,2-4H2,1H3.
What are the key properties of 9-(3-bromopropyl)-2-chloro-6-methoxypurine?
9-(3-bromopropyl)-2-chloro-6-methoxypurine has a molecular weight of 305.56 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromopropyl)-2-chloro-6-methoxypurine is sourced from PubChem (CID 87244085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).