6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine

C18H20N6O2S — CID 163350823

IUPAC6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine
SMILESO=S(=O)(Cc1ccccc1)N1CC2CN(c3ncnc4nc[nH]c34)CC2C1
InChIInChI=1S/C18H20N6O2S/c25-27(26,10-13-4-2-1-3-5-13)24-8-14-6-23(7-15(14)9-24)18-16-17(20-11-19-16)21-12-22-18/h1-5,11-12,14-15H,6-10H2,(H,19,20,21,22)
InChIKeyDHFDWXFJXXRROQ-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.25
Rot. Bonds4

About 6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine

6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine (PubChem CID 163350823) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine.

Molecular Properties

Compound Name6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine
PubChem CID163350823
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine
SMILESO=S(=O)(Cc1ccccc1)N1CC2CN(c3ncnc4nc[nH]c34)CC2C1
InChIInChI=1S/C18H20N6O2S/c25-27(26,10-13-4-2-1-3-5-13)24-8-14-6-23(7-15(14)9-24)18-16-17(20-11-19-16)21-12-22-18/h1-5,11-12,14-15H,6-10H2,(H,19,20,21,22)
InChIKeyDHFDWXFJXXRROQ-UHFFFAOYSA-N
XLogP1.25
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697
(3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 43602951
(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid
CID 154910539
(5aS,8aS)-1-[(3-methylphenyl)methyl]-7-(7H-purin-6-yl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine
CID 95858388
(1S,5R)-3-(7H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72916913
2-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-4-carbonitrile
CID 154853603
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
6-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine
CID 23605644
9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine
CID 155977133
1-benzylsulfonyl-3,5-dimethylpiperidine
CID 3113494
6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine
CID 155799527
4-benzylsulfonyl-2,6-dimethyl-1-phenylpiperazine
CID 110602284

Frequently Asked Questions

What is the IUPAC name of 6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine?
The IUPAC name of 6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine (CID 163350823) is 6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine.
What is the SMILES notation for 6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine?
The canonical SMILES for 6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine is O=S(=O)(Cc1ccccc1)N1CC2CN(c3ncnc4nc[nH]c34)CC2C1.
What is the InChIKey of 6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine?
The InChIKey is DHFDWXFJXXRROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c25-27(26,10-13-4-2-1-3-5-13)24-8-14-6-23(7-15(14)9-24)18-16-17(20-11-19-16)21-12-22-18/h1-5,11-12,14-15H,6-10H2,(H,19,20,21,22).
What are the key properties of 6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine?
6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine has a molecular weight of 384.47 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine is sourced from PubChem (CID 163350823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).