6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine

C15H15ClIN5O3 — CID 16735063

IUPAC6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine
SMILESCOc1cc(Cn2cnc3c(Cl)nc(N)nc32)c(I)c(OC)c1OC
InChIInChI=1S/C15H15ClIN5O3/c1-23-8-4-7(9(17)12(25-3)11(8)24-2)5-22-6-19-10-13(16)20-15(18)21-14(10)22/h4,6H,5H2,1-3H3,(H2,18,20,21)
InChIKeyOXGASDFRBCWQOD-UHFFFAOYSA-N
MW475.67 g/mol
LogP2.74
Rot. Bonds5

About 6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine

6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine (PubChem CID 16735063) has the molecular formula C15H15ClIN5O3 and a molecular weight of 475.67 g/mol. Its IUPAC name is 6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine
PubChem CID16735063
Molecular FormulaC15H15ClIN5O3
Molecular Weight475.67 g/mol
Exact Mass474.99
IUPAC Name6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine
SMILESCOc1cc(Cn2cnc3c(Cl)nc(N)nc32)c(I)c(OC)c1OC
InChIInChI=1S/C15H15ClIN5O3/c1-23-8-4-7(9(17)12(25-3)11(8)24-2)5-22-6-19-10-13(16)20-15(18)21-14(10)22/h4,6H,5H2,1-3H3,(H2,18,20,21)
InChIKeyOXGASDFRBCWQOD-UHFFFAOYSA-N
XLogP2.74
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine (CID 16735063) is 6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine is COc1cc(Cn2cnc3c(Cl)nc(N)nc32)c(I)c(OC)c1OC.
What is the InChIKey of 6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine?
The InChIKey is OXGASDFRBCWQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClIN5O3/c1-23-8-4-7(9(17)12(25-3)11(8)24-2)5-22-6-19-10-13(16)20-15(18)21-14(10)22/h4,6H,5H2,1-3H3,(H2,18,20,21).
What are the key properties of 6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine?
6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine has a molecular weight of 475.67 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]purin-2-amine is sourced from PubChem (CID 16735063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).