methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate

C17H20N6O4S — CID 122671658

IUPACmethyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate
SMILES[H]N=S(=O)(CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C17H20N6O4S/c1-3-8-28(19,26)16-21-13(18)12-14(22-16)23(17(25)20-12)9-10-4-6-11(7-5-10)15(24)27-2/h4-7,19H,3,8-9H2,1-2H3,(H,20,25)(H2,18,21,22)
InChIKeyGJWKQSSMTVBHRA-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.35
Rot. Bonds6

About methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate

methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate (PubChem CID 122671658) has the molecular formula C17H20N6O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate
PubChem CID122671658
Molecular FormulaC17H20N6O4S
Molecular Weight404.45 g/mol
Exact Mass404.13
IUPAC Namemethyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate
SMILES[H]N=S(=O)(CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C17H20N6O4S/c1-3-8-28(19,26)16-21-13(18)12-14(22-16)23(17(25)20-12)9-10-4-6-11(7-5-10)15(24)27-2/h4-7,19H,3,8-9H2,1-2H3,(H,20,25)(H2,18,21,22)
InChIKeyGJWKQSSMTVBHRA-UHFFFAOYSA-N
XLogP1.35
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate (CID 122671658) is methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate is [H]N=S(=O)(CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC)cc3)c2n1.
What is the InChIKey of methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate?
The InChIKey is GJWKQSSMTVBHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4S/c1-3-8-28(19,26)16-21-13(18)12-14(22-16)23(17(25)20-12)9-10-4-6-11(7-5-10)15(24)27-2/h4-7,19H,3,8-9H2,1-2H3,(H,20,25)(H2,18,21,22).
What are the key properties of methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate?
methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate has a molecular weight of 404.45 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate is sourced from PubChem (CID 122671658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).