8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione

C19H20N6O6S — CID 10004422

IUPAC8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione
SMILESNc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O6S/c20-18-21-16-15(24(18)32(30,31)14-7-5-13(6-8-14)25(28)29)17(26)23(10-12-3-4-12)19(27)22(16)9-11-1-2-11/h5-8,11-12H,1-4,9-10H2,(H2,20,21)
InChIKeyYAZXYHMZIMSXGE-UHFFFAOYSA-N
MW460.47 g/mol
LogP0.91
Rot. Bonds7

About 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione

8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione (PubChem CID 10004422) has the molecular formula C19H20N6O6S and a molecular weight of 460.47 g/mol. Its IUPAC name is 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione.

Molecular Properties

Compound Name8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione
PubChem CID10004422
Molecular FormulaC19H20N6O6S
Molecular Weight460.47 g/mol
Exact Mass460.12
IUPAC Name8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione
SMILESNc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O6S/c20-18-21-16-15(24(18)32(30,31)14-7-5-13(6-8-14)25(28)29)17(26)23(10-12-3-4-12)19(27)22(16)9-11-1-2-11/h5-8,11-12H,1-4,9-10H2,(H2,20,21)
InChIKeyYAZXYHMZIMSXGE-UHFFFAOYSA-N
XLogP0.91
TPSA165.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione?
The IUPAC name of 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione (CID 10004422) is 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione.
What is the SMILES notation for 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione?
The canonical SMILES for 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione is Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione?
The InChIKey is YAZXYHMZIMSXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O6S/c20-18-21-16-15(24(18)32(30,31)14-7-5-13(6-8-14)25(28)29)17(26)23(10-12-3-4-12)19(27)22(16)9-11-1-2-11/h5-8,11-12H,1-4,9-10H2,(H2,20,21).
What are the key properties of 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione?
8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione has a molecular weight of 460.47 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,3-bis(cyclopropylmethyl)-7-(4-nitrophenyl)sulfonylpurine-2,6-dione is sourced from PubChem (CID 10004422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).