7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione

C16H14BrN5O3S — CID 658118

IUPAC7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2o1
InChIInChI=1S/C16H14BrN5O3S/c1-21-12-11(13(23)20-15(21)24)22(14(17)19-12)7-4-8-26-16-18-9-5-2-3-6-10(9)25-16/h2-3,5-6H,4,7-8H2,1H3,(H,20,23,24)
InChIKeyMTLIIFUNGVOWSM-UHFFFAOYSA-N
MW436.29 g/mol
LogP2.51
Rot. Bonds5

About 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione

7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione (PubChem CID 658118) has the molecular formula C16H14BrN5O3S and a molecular weight of 436.29 g/mol. Its IUPAC name is 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
PubChem CID658118
Molecular FormulaC16H14BrN5O3S
Molecular Weight436.29 g/mol
Exact Mass435.00
IUPAC Name7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2o1
InChIInChI=1S/C16H14BrN5O3S/c1-21-12-11(13(23)20-15(21)24)22(14(17)19-12)7-4-8-26-16-18-9-5-2-3-6-10(9)25-16/h2-3,5-6H,4,7-8H2,1H3,(H,20,23,24)
InChIKeyMTLIIFUNGVOWSM-UHFFFAOYSA-N
XLogP2.51
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione?
The IUPAC name of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione (CID 658118) is 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2o1.
What is the InChIKey of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione?
The InChIKey is MTLIIFUNGVOWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O3S/c1-21-12-11(13(23)20-15(21)24)22(14(17)19-12)7-4-8-26-16-18-9-5-2-3-6-10(9)25-16/h2-3,5-6H,4,7-8H2,1H3,(H,20,23,24).
What are the key properties of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione?
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione has a molecular weight of 436.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione is sourced from PubChem (CID 658118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).