[3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate

C21H26Br2N4O8S — CID 134177068

About [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate

[3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 134177068) has the molecular formula C21H26Br2N4O8S and a molecular weight of 654.33 g/mol. Its IUPAC name is [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 134177068
• Molecular Formula: C21H26Br2N4O8S
• Molecular Weight: 654.33 g/mol
• Exact Mass: 651.98
• IUPAC Name: [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Sc2cncc(Br)c2)C(OC(C)=O)C(N(N)/C=C(\N)C(=O)CBr)C1OC(C)=O
• InChI: InChI=1S/C21H26Br2N4O8S/c1-10(28)32-9-17-19(33-11(2)29)18(27(25)8-15(24)16(31)5-22)20(34-12(3)30)21(35-17)36-14-4-13(23)6-26-7-14/h4,6-8,17-21H,5,9,24-25H2,1-3H3/b15-8-
• InChIKey: DUNCAYFZXGBHGX-NVNXTCNLSA-N
• XLogP: 1.40
• TPSA: 173.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.33
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate (CID 134177068) is [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Sc2cncc(Br)c2)C(OC(C)=O)C(N(N)/C=C(\N)C(=O)CBr)C1OC(C)=O.

What is the InChIKey of [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is DUNCAYFZXGBHGX-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H26Br2N4O8S/c1-10(28)32-9-17-19(33-11(2)29)18(27(25)8-15(24)16(31)5-22)20(34-12(3)30)21(35-17)36-14-4-13(23)6-26-7-14/h4,6-8,17-21H,5,9,24-25H2,1-3H3/b15-8-.

What are the key properties of [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate?

[3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 654.33 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-4-bromo-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134177068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).