2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione

C15H16BrN5O3S — CID 16735702

IUPAC2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione
SMILESCOc1cc(Cn2cnc3c(=S)nc(N)[nH]c32)c(Br)c(OC)c1OC
InChIInChI=1S/C15H16BrN5O3S/c1-22-8-4-7(9(16)12(24-3)11(8)23-2)5-21-6-18-10-13(21)19-15(17)20-14(10)25/h4,6H,5H2,1-3H3,(H3,17,19,20,25)
InChIKeyRWNQSAJAMOFEFO-UHFFFAOYSA-N
MW426.30 g/mol
LogP2.91
Rot. Bonds5

About 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione

2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione (PubChem CID 16735702) has the molecular formula C15H16BrN5O3S and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione
PubChem CID16735702
Molecular FormulaC15H16BrN5O3S
Molecular Weight426.30 g/mol
Exact Mass425.02
IUPAC Name2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione
SMILESCOc1cc(Cn2cnc3c(=S)nc(N)[nH]c32)c(Br)c(OC)c1OC
InChIInChI=1S/C15H16BrN5O3S/c1-22-8-4-7(9(16)12(24-3)11(8)23-2)5-21-6-18-10-13(21)19-15(17)20-14(10)25/h4,6H,5H2,1-3H3,(H3,17,19,20,25)
InChIKeyRWNQSAJAMOFEFO-UHFFFAOYSA-N
XLogP2.91
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione?
The IUPAC name of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione (CID 16735702) is 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione is COc1cc(Cn2cnc3c(=S)nc(N)[nH]c32)c(Br)c(OC)c1OC.
What is the InChIKey of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione?
The InChIKey is RWNQSAJAMOFEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O3S/c1-22-8-4-7(9(16)12(24-3)11(8)23-2)5-21-6-18-10-13(21)19-15(17)20-14(10)25/h4,6H,5H2,1-3H3,(H3,17,19,20,25).
What are the key properties of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione?
2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione has a molecular weight of 426.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-3H-purine-6-thione is sourced from PubChem (CID 16735702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).