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

C26H33N10O7S2+ — CID 172935062

About (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172935062) has the molecular formula C26H33N10O7S2+ and a molecular weight of 661.75 g/mol. Its IUPAC name is (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172935062
• Molecular Formula: C26H33N10O7S2+
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.20
• IUPAC Name: (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[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/C26H32N10O7S2/c1-26(2,24(41)42)43-33-17(20-32-25(29)45-34-20)16(37)9-14-21(38)36-18(23(39)40)13(11-44-22(14)36)5-3-8-35-10-15(19(28)31-12-35)30-7-4-6-27/h3,5,10,12,14,22,28,30H,4,6-9,11,27H2,1-2H3,(H4,29,32,34,39,40,41,42)/p+1/b5-3+,33-17+/t14-,22?/m1/s1
• InChIKey: HUDAZKLSEUSCMY-KUKINHQJSA-O
• XLogP: -0.18
• TPSA: 266.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172935062) is (7R)-3-[(E)-3-[4-amino-5-(3-aminopropylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)C[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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HUDAZKLSEUSCMY-KUKINHQJSA-O. The full InChI is InChI=1S/C26H32N10O7S2/c1-26(2,24(41)42)43-33-17(20-32-25(29)45-34-20)16(37)9-14-21(38)36-18(23(39)40)13(11-44-22(14)36)5-3-8-35-10-15(19(28)31-12-35)30-7-4-6-27/h3,5,10,12,14,22,28,30H,4,6-9,11,27H2,1-2H3,(H4,29,32,34,39,40,41,42)/p+1/b5-3+,33-17+/t14-,22?/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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 661.75 g/mol, XLogP of -0.18, 15 rotatable bonds, 6 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-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172935062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).