8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione

C19H21N5O4S — CID 10454517

IUPAC8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione
SMILESNc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21N5O4S/c20-18-21-16-15(24(18)29(27,28)14-4-2-1-3-5-14)17(25)23(11-13-8-9-13)19(26)22(16)10-12-6-7-12/h1-5,12-13H,6-11H2,(H2,20,21)
InChIKeyGCYVEOSETMRTFC-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.00
Rot. Bonds6

About 8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione

8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione (PubChem CID 10454517) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione
PubChem CID10454517
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione
SMILESNc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21N5O4S/c20-18-21-16-15(24(18)29(27,28)14-4-2-1-3-5-14)17(25)23(11-13-8-9-13)19(26)22(16)10-12-6-7-12/h1-5,12-13H,6-11H2,(H2,20,21)
InChIKeyGCYVEOSETMRTFC-UHFFFAOYSA-N
XLogP1.00
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione?
The IUPAC name of 8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione (CID 10454517) is 8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione?
The canonical SMILES for 8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione is Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione?
The InChIKey is GCYVEOSETMRTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c20-18-21-16-15(24(18)29(27,28)14-4-2-1-3-5-14)17(25)23(11-13-8-9-13)19(26)22(16)10-12-6-7-12/h1-5,12-13H,6-11H2,(H2,20,21).
What are the key properties of 8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione?
8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione has a molecular weight of 415.48 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-(benzenesulfonyl)-1,3-bis(cyclopropylmethyl)purine-2,6-dione is sourced from PubChem (CID 10454517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).