(6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C13H15N5O6S2 — CID 88743847

IUPAC(6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCn1c(SCC2(C(=O)O)CS[C@@H]3C(NC=O)C(=O)N3C2)n[nH]c(=O)c1=O
InChIInChI=1S/C13H15N5O6S2/c1-17-9(22)7(20)15-16-12(17)26-4-13(11(23)24)2-18-8(21)6(14-5-19)10(18)25-3-13/h5-6,10H,2-4H2,1H3,(H,14,19)(H,15,20)(H,23,24)/t6?,10-,13?/m1/s1
InChIKeyANTXNGRKRDSJGP-PNIFCMSSSA-N
MW401.43 g/mol
LogP-2.34
Rot. Bonds6

About (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88743847) has the molecular formula C13H15N5O6S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88743847
Molecular FormulaC13H15N5O6S2
Molecular Weight401.43 g/mol
Exact Mass401.05
IUPAC Name(6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCn1c(SCC2(C(=O)O)CS[C@@H]3C(NC=O)C(=O)N3C2)n[nH]c(=O)c1=O
InChIInChI=1S/C13H15N5O6S2/c1-17-9(22)7(20)15-16-12(17)26-4-13(11(23)24)2-18-8(21)6(14-5-19)10(18)25-3-13/h5-6,10H,2-4H2,1H3,(H,14,19)(H,15,20)(H,23,24)/t6?,10-,13?/m1/s1
InChIKeyANTXNGRKRDSJGP-PNIFCMSSSA-N
XLogP-2.34
TPSA154.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 5-2.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70538795
(6R)-7-formamido-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88641537
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(4-butyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173441355
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5,6-dioxo-4-propan-2-yl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173441090
silyl (6R)-7-formamido-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173424234
(6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70549798
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420779
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70490356
(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(prop-2-ynylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88847549
(6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70619183
(6R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]acetyl]amino]-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70575492
(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70576491

Frequently Asked Questions

What is the IUPAC name of (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88743847) is (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cn1c(SCC2(C(=O)O)CS[C@@H]3C(NC=O)C(=O)N3C2)n[nH]c(=O)c1=O.
What is the InChIKey of (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is ANTXNGRKRDSJGP-PNIFCMSSSA-N. The full InChI is InChI=1S/C13H15N5O6S2/c1-17-9(22)7(20)15-16-12(17)26-4-13(11(23)24)2-18-8(21)6(14-5-19)10(18)25-3-13/h5-6,10H,2-4H2,1H3,(H,14,19)(H,15,20)(H,23,24)/t6?,10-,13?/m1/s1.
What are the key properties of (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 401.43 g/mol, XLogP of -2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-formamido-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88743847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).