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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Related Compounds

9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
CID 16737864
CID 87783797
CID 87783797
tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate
CID 16737330
N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide
CID 71176954
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727
3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid
CID 1258813
2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine
CID 141197465
6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid
CID 2212444
1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 68675027
6-amino-8-[5-methoxy-2-(1H-pyrrol-3-yl)phenyl]sulfanyl-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
CID 122667824
9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine
CID 67115484

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).