sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C21H21N6NaO7S — CID 173339023

IUPACsodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCn1[nH]c(=O)c(=O)nc1C(S)C1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)Nc1ccc(O)cc1.[H-].[Na+]
InChIInChI=1S/C21H20N6O7S.Na.H/c1-25-16(23-17(29)18(30)24-25)15(35)11-6-8-7-26(21(34)22-9-2-4-10(28)5-3-9)14-12(8)27(19(14)31)13(11)20(32)33;;/h2-5,8,12,14-15,28,35H,6-7H2,1H3,(H,22,34)(H,24,30)(H,32,33);;/q;+1;-1/t8-,12-,14+,15?;;/m1../s1
InChIKeyLEVPHXQYAAALTK-VVVUBOLESA-N
MW524.49 g/mol
LogP-3.25
Rot. Bonds4

About sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 173339023) has the molecular formula C21H21N6NaO7S and a molecular weight of 524.49 g/mol. Its IUPAC name is sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Namesodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID173339023
Molecular FormulaC21H21N6NaO7S
Molecular Weight524.49 g/mol
Exact Mass524.11
IUPAC Namesodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCn1[nH]c(=O)c(=O)nc1C(S)C1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)Nc1ccc(O)cc1.[H-].[Na+]
InChIInChI=1S/C21H20N6O7S.Na.H/c1-25-16(23-17(29)18(30)24-25)15(35)11-6-8-7-26(21(34)22-9-2-4-10(28)5-3-9)14-12(8)27(19(14)31)13(11)20(32)33;;/h2-5,8,12,14-15,28,35H,6-7H2,1H3,(H,22,34)(H,24,30)(H,32,33);;/q;+1;-1/t8-,12-,14+,15?;;/m1../s1
InChIKeyLEVPHXQYAAALTK-VVVUBOLESA-N
XLogP-3.25
TPSA177.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 5-3.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid with MolForge

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Related Compounds

sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173338833
sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
CID 173338965
sodium;(3S,6R,10R)-8-[(5-amino-1,3,4-thiadiazol-2-yl)-sulfanylmethyl]-2-oxo-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
CID 173338868
sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
CID 67801277
(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 70215919
sodium;(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-4-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
CID 173280827
sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
CID 67769536
(2R,3S)-N-(4-hydroxyphenyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 29131499
N-(4-hydroxyphenyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 42651384
(3S,6R,10R)-8-ethenyl-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-4,9-dicarboxylic acid
CID 67769260
(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-2-pyridin-3-ylethenyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 70218481
sodium;hydride;(3S,6R,10R)-8-(1-methyltetrazol-5-yl)sulfanyl-4-[methyl(thiophen-2-yl)carbamoyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173338850

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 173339023) is sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is Cn1[nH]c(=O)c(=O)nc1C(S)C1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2[C@H](C1)CN3C(=O)Nc1ccc(O)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is LEVPHXQYAAALTK-VVVUBOLESA-N. The full InChI is InChI=1S/C21H20N6O7S.Na.H/c1-25-16(23-17(29)18(30)24-25)15(35)11-6-8-7-26(21(34)22-9-2-4-10(28)5-3-9)14-12(8)27(19(14)31)13(11)20(32)33;;/h2-5,8,12,14-15,28,35H,6-7H2,1H3,(H,22,34)(H,24,30)(H,32,33);;/q;+1;-1/t8-,12-,14+,15?;;/m1../s1.
What are the key properties of sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 524.49 g/mol, XLogP of -3.25, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 173339023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).