2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate

C21H20IN5O4S2 — CID 87785193

IUPAC2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H20IN5O4S2/c1-13-3-6-15(7-4-13)33(28,29)31-10-9-27-20-18(19(23)24-12-25-20)26-21(27)32-17-11-14(30-2)5-8-16(17)22/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25)
InChIKeyPBIRMMCRAXLVRC-UHFFFAOYSA-N
MW597.46 g/mol
LogP3.89
Rot. Bonds8

About 2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate

2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 87785193) has the molecular formula C21H20IN5O4S2 and a molecular weight of 597.46 g/mol. Its IUPAC name is 2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate
PubChem CID87785193
Molecular FormulaC21H20IN5O4S2
Molecular Weight597.46 g/mol
Exact Mass597.00
IUPAC Name2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H20IN5O4S2/c1-13-3-6-15(7-4-13)33(28,29)31-10-9-27-20-18(19(23)24-12-25-20)26-21(27)32-17-11-14(30-2)5-8-16(17)22/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25)
InChIKeyPBIRMMCRAXLVRC-UHFFFAOYSA-N
XLogP3.89
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate (CID 87785193) is 2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate is COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCOS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is PBIRMMCRAXLVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN5O4S2/c1-13-3-6-15(7-4-13)33(28,29)31-10-9-27-20-18(19(23)24-12-25-20)26-21(27)32-17-11-14(30-2)5-8-16(17)22/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate?
2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 597.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87785193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).