tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C13H18N4O3S — CID 122462332

IUPACtert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCSc1nc(N)nc2c1C(=O)N(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C13H18N4O3S/c1-6-8-7(9(21-5)16-11(14)15-8)10(18)17(6)12(19)20-13(2,3)4/h6H,1-5H3,(H2,14,15,16)
InChIKeyRRALINUNZBQOLJ-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 122462332) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID122462332
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Nametert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCSc1nc(N)nc2c1C(=O)N(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C13H18N4O3S/c1-6-8-7(9(21-5)16-11(14)15-8)10(18)17(6)12(19)20-13(2,3)4/h6H,1-5H3,(H2,14,15,16)
InChIKeyRRALINUNZBQOLJ-UHFFFAOYSA-N
XLogP2.23
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 122462332) is tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CSc1nc(N)nc2c1C(=O)N(C(=O)OC(C)(C)C)C2C.
What is the InChIKey of tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is RRALINUNZBQOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-6-8-7(9(21-5)16-11(14)15-8)10(18)17(6)12(19)20-13(2,3)4/h6H,1-5H3,(H2,14,15,16).
What are the key properties of tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 122462332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).