7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione

C19H21N7O3S — CID 3793563

IUPAC7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C19H21N7O3S/c1-24-15-14(16(27)23-19(24)28)26(18(22-15)25-6-9-29-10-7-25)8-11-30-17-20-12-4-2-3-5-13(12)21-17/h2-5H,6-11H2,1H3,(H,20,21)(H,23,27,28)
InChIKeyVULSWFRAYZKHRA-UHFFFAOYSA-N
MW427.49 g/mol
LogP0.93
Rot. Bonds5

About 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione

7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 3793563) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID3793563
Molecular FormulaC19H21N7O3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C19H21N7O3S/c1-24-15-14(16(27)23-19(24)28)26(18(22-15)25-6-9-29-10-7-25)8-11-30-17-20-12-4-2-3-5-13(12)21-17/h2-5H,6-11H2,1H3,(H,20,21)(H,23,27,28)
InChIKeyVULSWFRAYZKHRA-UHFFFAOYSA-N
XLogP0.93
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione (CID 3793563) is 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is VULSWFRAYZKHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S/c1-24-15-14(16(27)23-19(24)28)26(18(22-15)25-6-9-29-10-7-25)8-11-30-17-20-12-4-2-3-5-13(12)21-17/h2-5H,6-11H2,1H3,(H,20,21)(H,23,27,28).
What are the key properties of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 427.49 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 3793563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).