(6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C16H19N5O3S2 — CID 70360303

IUPAC(6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCc1cc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)n2nc(C)cc2n1
InChIInChI=1S/C16H19N5O3S2/c1-8-4-11(21-10(18-8)3-9(2)19-21)25-6-16(15(23)24)5-20-13(22)12(17)14(20)26-7-16/h3-4,12,14H,5-7,17H2,1-2H3,(H,23,24)/t12?,14-,16?/m1/s1
InChIKeyPWMGRHYJOYFHFE-CXOJTPOUSA-N
MW393.49 g/mol
LogP0.75
Rot. Bonds4

About (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70360303) has the molecular formula C16H19N5O3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70360303
Molecular FormulaC16H19N5O3S2
Molecular Weight393.49 g/mol
Exact Mass393.09
IUPAC Name(6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCc1cc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)n2nc(C)cc2n1
InChIInChI=1S/C16H19N5O3S2/c1-8-4-11(21-10(18-8)3-9(2)19-21)25-6-16(15(23)24)5-20-13(22)12(17)14(20)26-7-16/h3-4,12,14H,5-7,17H2,1-2H3,(H,23,24)/t12?,14-,16?/m1/s1
InChIKeyPWMGRHYJOYFHFE-CXOJTPOUSA-N
XLogP0.75
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70360303) is (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cc1cc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)n2nc(C)cc2n1.
What is the InChIKey of (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is PWMGRHYJOYFHFE-CXOJTPOUSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-8-4-11(21-10(18-8)3-9(2)19-21)25-6-16(15(23)24)5-20-13(22)12(17)14(20)26-7-16/h3-4,12,14H,5-7,17H2,1-2H3,(H,23,24)/t12?,14-,16?/m1/s1.
What are the key properties of (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70360303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).