(7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H32N11O7S2+ — CID 153329112

About (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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 153329112) has the molecular formula C25H32N11O7S2+ and a molecular weight of 662.73 g/mol. Its IUPAC name is (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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: (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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: 153329112
• Molecular Formula: C25H32N11O7S2+
• Molecular Weight: 662.73 g/mol
• Exact Mass: 662.19
• IUPAC Name: (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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=C/C[n+]3cnc(N)c(NCCCN)c3)CSC12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C25H31N11O7S2/c1-25(2,23(41)42)43-33-14(18-32-24(28)45-34-18)19(37)31-15-20(38)36-16(22(39)40)12(10-44-21(15)36)5-3-8-35-9-13(17(27)30-11-35)29-7-4-6-26/h3,5,9,11,15,21,27,29H,4,6-8,10,26H2,1-2H3,(H5,28,31,32,34,37,39,40,41,42)/p+1/b5-3+,33-14-/t15-,21?/m1/s1
• InChIKey: GSMZYKHFRHWIBS-QKOPEXKJSA-O
• XLogP: -1.28
• TPSA: 278.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.73
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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 (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 153329112) is (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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 (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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 (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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=C/C[n+]3cnc(N)c(NCCCN)c3)CSC12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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 GSMZYKHFRHWIBS-QKOPEXKJSA-O. The full InChI is InChI=1S/C25H31N11O7S2/c1-25(2,23(41)42)43-33-14(18-32-24(28)45-34-18)19(37)31-15-20(38)36-16(22(39)40)12(10-44-21(15)36)5-3-8-35-9-13(17(27)30-11-35)29-7-4-6-26/h3,5,9,11,15,21,27,29H,4,6-8,10,26H2,1-2H3,(H5,28,31,32,34,37,39,40,41,42)/p+1/b5-3+,33-14-/t15-,21?/m1/s1.

What are the key properties of (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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 662.73 g/mol, XLogP of -1.28, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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 153329112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).