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GCBXROGHZFUTKO-UHFFFAOYSA-N

C20H23F2N7O3S — CID 134326963

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H23F2N7O3S/c1-2-10-33(24,32)17-25-15(23)14-16(26-17)28(11-13-6-4-3-5-7-13)19(31)29(14)18(30)27-9-8-20(21,22)12-27/h3-7,24H,2,8-12H2,1H3,(H2,23,25,26)
InChIKeyGCBXROGHZFUTKO-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.35
Rot. Bonds5

About GCBXROGHZFUTKO-UHFFFAOYSA-N

GCBXROGHZFUTKO-UHFFFAOYSA-N (PubChem CID 134326963) has the molecular formula C20H23F2N7O3S and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one.

Molecular Properties

Compound NameGCBXROGHZFUTKO-UHFFFAOYSA-N
PubChem CID134326963
Molecular FormulaC20H23F2N7O3S
Molecular Weight479.51 g/mol
Exact Mass479.16
IUPAC Name6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H23F2N7O3S/c1-2-10-33(24,32)17-25-15(23)14-16(26-17)28(11-13-6-4-3-5-7-13)19(31)29(14)18(30)27-9-8-20(21,22)12-27/h3-7,24H,2,8-12H2,1H3,(H2,23,25,26)
InChIKeyGCBXROGHZFUTKO-UHFFFAOYSA-N
XLogP2.35
TPSA139.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of GCBXROGHZFUTKO-UHFFFAOYSA-N?
The IUPAC name of GCBXROGHZFUTKO-UHFFFAOYSA-N (CID 134326963) is 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one.
What is the SMILES notation for GCBXROGHZFUTKO-UHFFFAOYSA-N?
The canonical SMILES for GCBXROGHZFUTKO-UHFFFAOYSA-N is [H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N1CCC(F)(F)C1.
What is the InChIKey of GCBXROGHZFUTKO-UHFFFAOYSA-N?
The InChIKey is GCBXROGHZFUTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O3S/c1-2-10-33(24,32)17-25-15(23)14-16(26-17)28(11-13-6-4-3-5-7-13)19(31)29(14)18(30)27-9-8-20(21,22)12-27/h3-7,24H,2,8-12H2,1H3,(H2,23,25,26).
What are the key properties of GCBXROGHZFUTKO-UHFFFAOYSA-N?
GCBXROGHZFUTKO-UHFFFAOYSA-N has a molecular weight of 479.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for GCBXROGHZFUTKO-UHFFFAOYSA-N is sourced from PubChem (CID 134326963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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