N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C15H13N7O4S — CID 70456083

IUPACN-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2nc3ncnc(N)c3[nH]2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13N7O4S/c1-22-10(11(23)7-4-2-3-5-8(7)27(22,25)26)14(24)21-15-19-9-12(16)17-6-18-13(9)20-15/h2-6,23H,1H3,(H4,16,17,18,19,20,21,24)
InChIKeyCRSNYIHVQQMNAZ-UHFFFAOYSA-N
MW387.38 g/mol
LogP0.43
Rot. Bonds2

About N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 70456083) has the molecular formula C15H13N7O4S and a molecular weight of 387.38 g/mol. Its IUPAC name is N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID70456083
Molecular FormulaC15H13N7O4S
Molecular Weight387.38 g/mol
Exact Mass387.07
IUPAC NameN-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2nc3ncnc(N)c3[nH]2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13N7O4S/c1-22-10(11(23)7-4-2-3-5-8(7)27(22,25)26)14(24)21-15-19-9-12(16)17-6-18-13(9)20-15/h2-6,23H,1H3,(H4,16,17,18,19,20,21,24)
InChIKeyCRSNYIHVQQMNAZ-UHFFFAOYSA-N
XLogP0.43
TPSA167.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 70456083) is N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CN1C(C(=O)Nc2nc3ncnc(N)c3[nH]2)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is CRSNYIHVQQMNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O4S/c1-22-10(11(23)7-4-2-3-5-8(7)27(22,25)26)14(24)21-15-19-9-12(16)17-6-18-13(9)20-15/h2-6,23H,1H3,(H4,16,17,18,19,20,21,24).
What are the key properties of N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 387.38 g/mol, XLogP of 0.43, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-7H-purin-8-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 70456083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).