N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C15H13N7O4S — CID 70457950

IUPACN-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nn2cnc3c(N)ncnc32)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13N7O4S/c1-21-11(12(23)8-4-2-3-5-9(8)27(21,25)26)15(24)20-22-7-19-10-13(16)17-6-18-14(10)22/h2-7,23H,1H3,(H,20,24)(H2,16,17,18)
InChIKeyCMJSNOGOJCOOCN-UHFFFAOYSA-N
MW387.38 g/mol
LogP0.04
Rot. Bonds2

About N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 70457950) has the molecular formula C15H13N7O4S and a molecular weight of 387.38 g/mol. Its IUPAC name is N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID70457950
Molecular FormulaC15H13N7O4S
Molecular Weight387.38 g/mol
Exact Mass387.07
IUPAC NameN-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nn2cnc3c(N)ncnc32)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H13N7O4S/c1-21-11(12(23)8-4-2-3-5-9(8)27(21,25)26)15(24)20-22-7-19-10-13(16)17-6-18-14(10)22/h2-7,23H,1H3,(H,20,24)(H2,16,17,18)
InChIKeyCMJSNOGOJCOOCN-UHFFFAOYSA-N
XLogP0.04
TPSA156.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 70457950) is N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CN1C(C(=O)Nn2cnc3c(N)ncnc32)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is CMJSNOGOJCOOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O4S/c1-21-11(12(23)8-4-2-3-5-9(8)27(21,25)26)15(24)20-22-7-19-10-13(16)17-6-18-14(10)22/h2-7,23H,1H3,(H,20,24)(H2,16,17,18).
What are the key properties of N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 387.38 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 70457950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).