(6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H26N10O7S3 — CID 88503049

About (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88503049) has the molecular formula C22H26N10O7S3 and a molecular weight of 638.71 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88503049
• Molecular Formula: C22H26N10O7S3
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.11
• IUPAC Name: (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1C(C2=C(C(=O)O)N3C(=O)C(C=S)(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4nsc(N)n4)[C@@H]3SC2)=NC(N)=CC1N
• InChI: InChI=1S/C22H26N10O7S3/c1-4-31-10(24)5-9(23)26-14(31)8-6-41-18-22(7-40,17(36)32(18)12(8)16(34)35)28-15(33)11(13-27-20(25)42-30-13)29-39-21(2,3)19(37)38/h5,7,10,18H,4,6,23-24H2,1-3H3,(H,28,33)(H,34,35)(H,37,38)(H2,25,27,30)/b29-11-/t10?,18-,22?/m0/s1
• InChIKey: JQZJABAVHXWKRA-LKGZWGLPSA-N
• XLogP: -1.37
• TPSA: 265.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88503049) is (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1C(C2=C(C(=O)O)N3C(=O)C(C=S)(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4nsc(N)n4)[C@@H]3SC2)=NC(N)=CC1N.

What is the InChIKey of (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JQZJABAVHXWKRA-LKGZWGLPSA-N. The full InChI is InChI=1S/C22H26N10O7S3/c1-4-31-10(24)5-9(23)26-14(31)8-6-41-18-22(7-40,17(36)32(18)12(8)16(34)35)28-15(33)11(13-27-20(25)42-30-13)29-39-21(2,3)19(37)38/h5,7,10,18H,4,6,23-24H2,1-3H3,(H,28,33)(H,34,35)(H,37,38)(H2,25,27,30)/b29-11-/t10?,18-,22?/m0/s1.

What are the key properties of (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 638.71 g/mol, XLogP of -1.37, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(4,6-diamino-3-ethyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88503049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).