9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine

C10H12ClN5O — CID 155175340

IUPAC9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine
SMILESC=CCC(Cl)n1cnc2c(NOC)ncnc21
InChIInChI=1S/C10H12ClN5O/c1-3-4-7(11)16-6-14-8-9(15-17-2)12-5-13-10(8)16/h3,5-7H,1,4H2,2H3,(H,12,13,15)
InChIKeyLSUCCQMMLQUHIR-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.11
Rot. Bonds5

About 9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine

9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine (PubChem CID 155175340) has the molecular formula C10H12ClN5O and a molecular weight of 253.69 g/mol. Its IUPAC name is 9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine.

Molecular Properties

Compound Name9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine
PubChem CID155175340
Molecular FormulaC10H12ClN5O
Molecular Weight253.69 g/mol
Exact Mass253.07
IUPAC Name9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine
SMILESC=CCC(Cl)n1cnc2c(NOC)ncnc21
InChIInChI=1S/C10H12ClN5O/c1-3-4-7(11)16-6-14-8-9(15-17-2)12-5-13-10(8)16/h3,5-7H,1,4H2,2H3,(H,12,13,15)
InChIKeyLSUCCQMMLQUHIR-UHFFFAOYSA-N
XLogP2.11
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine?
The IUPAC name of 9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine (CID 155175340) is 9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine.
What is the SMILES notation for 9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine?
The canonical SMILES for 9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine is C=CCC(Cl)n1cnc2c(NOC)ncnc21.
What is the InChIKey of 9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine?
The InChIKey is LSUCCQMMLQUHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O/c1-3-4-7(11)16-6-14-8-9(15-17-2)12-5-13-10(8)16/h3,5-7H,1,4H2,2H3,(H,12,13,15).
What are the key properties of 9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine?
9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine has a molecular weight of 253.69 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine is sourced from PubChem (CID 155175340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).