(1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid

C13H23IN4O6S — CID 166677159

About (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid

(1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid (PubChem CID 166677159) has the molecular formula C13H23IN4O6S and a molecular weight of 490.32 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid
• PubChem CID: 166677159
• Molecular Formula: C13H23IN4O6S
• Molecular Weight: 490.32 g/mol
• Exact Mass: 490.04
• IUPAC Name: (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid
• SMILES: CC(=O)N[C@H]([C@@H](O)[C@@H](O)CO)[C@@H]1[C@H](SI)[C@@H](C(=O)O)C[C@H]1N=C(N)N
• InChI: InChI=1S/C13H23IN4O6S/c1-4(20)17-9(10(22)7(21)3-19)8-6(18-13(15)16)2-5(12(23)24)11(8)25-14/h5-11,19,21-22H,2-3H2,1H3,(H,17,20)(H,23,24)(H4,15,16,18)/t5-,6+,7-,8+,9-,10-,11+/m0/s1
• InChIKey: QUAUXYYMUMSDFM-GEPBSXRESA-N
• XLogP: -1.98
• TPSA: 191.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.32
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid?

The IUPAC name of (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid (CID 166677159) is (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid?

The canonical SMILES for (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid is CC(=O)N[C@H]([C@@H](O)[C@@H](O)CO)[C@@H]1[C@H](SI)[C@@H](C(=O)O)C[C@H]1N=C(N)N.

What is the InChIKey of (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid?

The InChIKey is QUAUXYYMUMSDFM-GEPBSXRESA-N. The full InChI is InChI=1S/C13H23IN4O6S/c1-4(20)17-9(10(22)7(21)3-19)8-6(18-13(15)16)2-5(12(23)24)11(8)25-14/h5-11,19,21-22H,2-3H2,1H3,(H,17,20)(H,23,24)(H4,15,16,18)/t5-,6+,7-,8+,9-,10-,11+/m0/s1.

What are the key properties of (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid?

(1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid has a molecular weight of 490.32 g/mol, XLogP of -1.98, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-iodosulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 166677159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).