4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide

C16H16N6O5S — CID 171343866

IUPAC4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide
SMILESCn1c(=O)c2c(nc3n2CC=C(O)N3c2ccc(S(N)(=O)=O)cc2)n(C)c1=O
InChIInChI=1S/C16H16N6O5S/c1-19-13-12(14(24)20(2)16(19)25)21-8-7-11(23)22(15(21)18-13)9-3-5-10(6-4-9)28(17,26)27/h3-7,23H,8H2,1-2H3,(H2,17,26,27)
InChIKeyIKSSNGKBUJNYBR-UHFFFAOYSA-N
MW404.41 g/mol
LogP-0.37
Rot. Bonds2

About 4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide

4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide (PubChem CID 171343866) has the molecular formula C16H16N6O5S and a molecular weight of 404.41 g/mol. Its IUPAC name is 4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide
PubChem CID171343866
Molecular FormulaC16H16N6O5S
Molecular Weight404.41 g/mol
Exact Mass404.09
IUPAC Name4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide
SMILESCn1c(=O)c2c(nc3n2CC=C(O)N3c2ccc(S(N)(=O)=O)cc2)n(C)c1=O
InChIInChI=1S/C16H16N6O5S/c1-19-13-12(14(24)20(2)16(19)25)21-8-7-11(23)22(15(21)18-13)9-3-5-10(6-4-9)28(17,26)27/h3-7,23H,8H2,1-2H3,(H2,17,26,27)
InChIKeyIKSSNGKBUJNYBR-UHFFFAOYSA-N
XLogP-0.37
TPSA145.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide?
The IUPAC name of 4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide (CID 171343866) is 4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide.
What is the SMILES notation for 4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide?
The canonical SMILES for 4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide is Cn1c(=O)c2c(nc3n2CC=C(O)N3c2ccc(S(N)(=O)=O)cc2)n(C)c1=O.
What is the InChIKey of 4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide?
The InChIKey is IKSSNGKBUJNYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O5S/c1-19-13-12(14(24)20(2)16(19)25)21-8-7-11(23)22(15(21)18-13)9-3-5-10(6-4-9)28(17,26)27/h3-7,23H,8H2,1-2H3,(H2,17,26,27).
What are the key properties of 4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide?
4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide has a molecular weight of 404.41 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-hydroxy-1,3-dimethyl-2,4-dioxo-6H-purino[7,8-a]pyrimidin-9-yl)benzenesulfonamide is sourced from PubChem (CID 171343866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).