[(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium

C19H26N7O5S+ — CID 88707929

IUPAC[(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium
SMILESCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+](C)(C)C)CS[C@@H]12)c1nccc(N)n1
InChIInChI=1S/C19H25N7O5S/c1-5-31-24-12(15-21-7-6-11(20)22-15)16(27)23-13-17(28)25-14(19(29)30)10(8-26(2,3)4)9-32-18(13)25/h6-7,13,18H,5,8-9H2,1-4H3,(H3-,20,21,22,23,27,29,30)/p+1/t13?,18-/m0/s1
InChIKeyXTJDZLRYHAZHQA-UWBLVGDVSA-O
MW464.53 g/mol
LogP-0.76
Rot. Bonds8

About [(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium

[(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium (PubChem CID 88707929) has the molecular formula C19H26N7O5S+ and a molecular weight of 464.53 g/mol. Its IUPAC name is [(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium
PubChem CID88707929
Molecular FormulaC19H26N7O5S+
Molecular Weight464.53 g/mol
Exact Mass464.17
IUPAC Name[(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium
SMILESCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+](C)(C)C)CS[C@@H]12)c1nccc(N)n1
InChIInChI=1S/C19H25N7O5S/c1-5-31-24-12(15-21-7-6-11(20)22-15)16(27)23-13-17(28)25-14(19(29)30)10(8-26(2,3)4)9-32-18(13)25/h6-7,13,18H,5,8-9H2,1-4H3,(H3-,20,21,22,23,27,29,30)/p+1/t13?,18-/m0/s1
InChIKeyXTJDZLRYHAZHQA-UWBLVGDVSA-O
XLogP-0.76
TPSA160.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88707202
(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54413043
(6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131713124
(6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-propoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88675300
(6R)-7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88707377
7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23316818
(6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88675274
(6S,7R)-3-(acetyloxymethyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54198454
(6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(4-aminopyrimidin-2-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54233471
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54564740
(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88676728
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88659335

Frequently Asked Questions

What is the IUPAC name of [(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium?
The IUPAC name of [(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium (CID 88707929) is [(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium.
What is the SMILES notation for [(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium?
The canonical SMILES for [(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium is CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+](C)(C)C)CS[C@@H]12)c1nccc(N)n1.
What is the InChIKey of [(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium?
The InChIKey is XTJDZLRYHAZHQA-UWBLVGDVSA-O. The full InChI is InChI=1S/C19H25N7O5S/c1-5-31-24-12(15-21-7-6-11(20)22-15)16(27)23-13-17(28)25-14(19(29)30)10(8-26(2,3)4)9-32-18(13)25/h6-7,13,18H,5,8-9H2,1-4H3,(H3-,20,21,22,23,27,29,30)/p+1/t13?,18-/m0/s1.
What are the key properties of [(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium?
[(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium has a molecular weight of 464.53 g/mol, XLogP of -0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-trimethylazanium is sourced from PubChem (CID 88707929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).