(6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H31N12O7S2+ — CID 71467845

About (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 71467845) has the molecular formula C24H31N12O7S2+ and a molecular weight of 663.72 g/mol. Its IUPAC name is (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 71467845
• Molecular Formula: C24H31N12O7S2+
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.19
• IUPAC Name: (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cnc(N)c(NCCN=C(N)N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C24H30N12O7S2/c1-24(2,21(41)42)43-34-13(12-8-45-23(28)32-12)17(37)33-14-18(38)36-15(20(39)40)10(7-44-19(14)36)5-35-6-11(16(25)31-9-35)29-3-4-30-22(26)27/h6,8-9,14,19,25,29H,3-5,7H2,1-2H3,(H9,26,27,28,30,32,33,37,39,40,41,42)/p+1/b34-13-/t14-,19-/m1/s1
• InChIKey: SZQWRNSGFBZPTJ-VRIPWNQSSA-O
• XLogP: -2.30
• TPSA: 303.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 71467845) is (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cnc(N)c(NCCN=C(N)N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SZQWRNSGFBZPTJ-VRIPWNQSSA-O. The full InChI is InChI=1S/C24H30N12O7S2/c1-24(2,21(41)42)43-34-13(12-8-45-23(28)32-12)17(37)33-14-18(38)36-15(20(39)40)10(7-44-19(14)36)5-35-6-11(16(25)31-9-35)29-3-4-30-22(26)27/h6,8-9,14,19,25,29H,3-5,7H2,1-2H3,(H9,26,27,28,30,32,33,37,39,40,41,42)/p+1/b34-13-/t14-,19-/m1/s1.

What are the key properties of (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 663.72 g/mol, XLogP of -2.30, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[4-amino-5-[2-(diaminomethylideneamino)ethylamino]pyrimidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 71467845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).