(4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid

C10H16N6O7S — CID 155920149

IUPAC(4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid
SMILESC/N=C(\NO)[C@@H]1c2c(cnn2C)[C@@H](NOS(=O)(=O)O)CN1C(=O)O
InChIInChI=1S/C10H16N6O7S/c1-11-9(13-19)8-7-5(3-12-15(7)2)6(4-16(8)10(17)18)14-23-24(20,21)22/h3,6,8,14,19H,4H2,1-2H3,(H,11,13)(H,17,18)(H,20,21,22)/t6-,8-/m0/s1
InChIKeyTVYRNFNEBLNAMJ-XPUUQOCRSA-N
MW364.34 g/mol
LogP-1.17
Rot. Bonds4

About (4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid

(4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid (PubChem CID 155920149) has the molecular formula C10H16N6O7S and a molecular weight of 364.34 g/mol. Its IUPAC name is (4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid
PubChem CID155920149
Molecular FormulaC10H16N6O7S
Molecular Weight364.34 g/mol
Exact Mass364.08
IUPAC Name(4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid
SMILESC/N=C(\NO)[C@@H]1c2c(cnn2C)[C@@H](NOS(=O)(=O)O)CN1C(=O)O
InChIInChI=1S/C10H16N6O7S/c1-11-9(13-19)8-7-5(3-12-15(7)2)6(4-16(8)10(17)18)14-23-24(20,21)22/h3,6,8,14,19H,4H2,1-2H3,(H,11,13)(H,17,18)(H,20,21,22)/t6-,8-/m0/s1
InChIKeyTVYRNFNEBLNAMJ-XPUUQOCRSA-N
XLogP-1.17
TPSA178.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid?
The IUPAC name of (4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid (CID 155920149) is (4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid?
The canonical SMILES for (4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid is C/N=C(\NO)[C@@H]1c2c(cnn2C)[C@@H](NOS(=O)(=O)O)CN1C(=O)O.
What is the InChIKey of (4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid?
The InChIKey is TVYRNFNEBLNAMJ-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H16N6O7S/c1-11-9(13-19)8-7-5(3-12-15(7)2)6(4-16(8)10(17)18)14-23-24(20,21)22/h3,6,8,14,19H,4H2,1-2H3,(H,11,13)(H,17,18)(H,20,21,22)/t6-,8-/m0/s1.
What are the key properties of (4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid?
(4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid has a molecular weight of 364.34 g/mol, XLogP of -1.17, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-1-methyl-4-(sulfooxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 155920149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).