9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine

C20H17N5O3S — CID 11429692

IUPAC9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
SMILESCOc1ccc(Cn2cnc3c(SCc4ccc([N+](=O)[O-])cc4)ncnc32)cc1
InChIInChI=1S/C20H17N5O3S/c1-28-17-8-4-14(5-9-17)10-24-13-23-18-19(24)21-12-22-20(18)29-11-15-2-6-16(7-3-15)25(26)27/h2-9,12-13H,10-11H2,1H3
InChIKeyRSBSTICXSQJQKE-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.08
Rot. Bonds7

About 9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine

9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine (PubChem CID 11429692) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
PubChem CID11429692
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
SMILESCOc1ccc(Cn2cnc3c(SCc4ccc([N+](=O)[O-])cc4)ncnc32)cc1
InChIInChI=1S/C20H17N5O3S/c1-28-17-8-4-14(5-9-17)10-24-13-23-18-19(24)21-12-22-20(18)29-11-15-2-6-16(7-3-15)25(26)27/h2-9,12-13H,10-11H2,1H3
InChIKeyRSBSTICXSQJQKE-UHFFFAOYSA-N
XLogP4.08
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine (CID 11429692) is 9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine is COc1ccc(Cn2cnc3c(SCc4ccc([N+](=O)[O-])cc4)ncnc32)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The InChIKey is RSBSTICXSQJQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-28-17-8-4-14(5-9-17)10-24-13-23-18-19(24)21-12-22-20(18)29-11-15-2-6-16(7-3-15)25(26)27/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine has a molecular weight of 407.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine is sourced from PubChem (CID 11429692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).