7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione

C16H16BrClN4O3S — CID 3109629

IUPAC7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CCl)n2Cc1cccc(Br)c1
InChIInChI=1S/C16H16BrClN4O3S/c1-21-13-12(14(24)20-15(21)25)22(7-9-3-2-4-10(17)5-9)16(19-13)26-8-11(23)6-18/h2-5,11,23H,6-8H2,1H3,(H,20,24,25)
InChIKeyWGDNZPCRCUVXSE-UHFFFAOYSA-N
MW459.75 g/mol
LogP1.93
Rot. Bonds6

About 7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione (PubChem CID 3109629) has the molecular formula C16H16BrClN4O3S and a molecular weight of 459.75 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione
PubChem CID3109629
Molecular FormulaC16H16BrClN4O3S
Molecular Weight459.75 g/mol
Exact Mass457.98
IUPAC Name7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CCl)n2Cc1cccc(Br)c1
InChIInChI=1S/C16H16BrClN4O3S/c1-21-13-12(14(24)20-15(21)25)22(7-9-3-2-4-10(17)5-9)16(19-13)26-8-11(23)6-18/h2-5,11,23H,6-8H2,1H3,(H,20,24,25)
InChIKeyWGDNZPCRCUVXSE-UHFFFAOYSA-N
XLogP1.93
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.75
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione (CID 3109629) is 7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CCl)n2Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione?
The InChIKey is WGDNZPCRCUVXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN4O3S/c1-21-13-12(14(24)20-15(21)25)22(7-9-3-2-4-10(17)5-9)16(19-13)26-8-11(23)6-18/h2-5,11,23H,6-8H2,1H3,(H,20,24,25).
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione has a molecular weight of 459.75 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3109629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).