6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine

C17H24N6O3S — CID 155798991

IUPAC6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine
SMILESCOCCn1cnc2c(N3CC4CN(S(=O)(=O)C5CC5)CC4C3)ncnc21
InChIInChI=1S/C17H24N6O3S/c1-26-5-4-21-11-20-15-16(21)18-10-19-17(15)22-6-12-8-23(9-13(12)7-22)27(24,25)14-2-3-14/h10-14H,2-9H2,1H3
InChIKeyGCKOCERJLAQKFR-UHFFFAOYSA-N
MW392.49 g/mol
LogP0.33
Rot. Bonds6

About 6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine

6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine (PubChem CID 155798991) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine.

Molecular Properties

Compound Name6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine
PubChem CID155798991
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine
SMILESCOCCn1cnc2c(N3CC4CN(S(=O)(=O)C5CC5)CC4C3)ncnc21
InChIInChI=1S/C17H24N6O3S/c1-26-5-4-21-11-20-15-16(21)18-10-19-17(15)22-6-12-8-23(9-13(12)7-22)27(24,25)14-2-3-14/h10-14H,2-9H2,1H3
InChIKeyGCKOCERJLAQKFR-UHFFFAOYSA-N
XLogP0.33
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine?
The IUPAC name of 6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine (CID 155798991) is 6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine.
What is the SMILES notation for 6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine?
The canonical SMILES for 6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine is COCCn1cnc2c(N3CC4CN(S(=O)(=O)C5CC5)CC4C3)ncnc21.
What is the InChIKey of 6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine?
The InChIKey is GCKOCERJLAQKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-26-5-4-21-11-20-15-16(21)18-10-19-17(15)22-6-12-8-23(9-13(12)7-22)27(24,25)14-2-3-14/h10-14H,2-9H2,1H3.
What are the key properties of 6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine?
6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine has a molecular weight of 392.49 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine is sourced from PubChem (CID 155798991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).