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

C21H27BrN4O8S — CID 134176844

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

[3,5-diacetyloxy-4-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 134176844) has the molecular formula C21H27BrN4O8S and a molecular weight of 575.44 g/mol. Its IUPAC name is [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-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-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 134176844
• Molecular Formula: C21H27BrN4O8S
• Molecular Weight: 575.44 g/mol
• Exact Mass: 574.07
• IUPAC Name: [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-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(C)=O)C1OC(C)=O
• InChI: InChI=1S/C21H27BrN4O8S/c1-10(27)16(23)8-26(24)18-19(32-12(3)29)17(9-31-11(2)28)34-21(20(18)33-13(4)30)35-15-5-14(22)6-25-7-15/h5-8,17-21H,9,23-24H2,1-4H3/b16-8-
• InChIKey: GPBVVXXGNVUNBY-PXNMLYILSA-N
• XLogP: 1.02
• TPSA: 173.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	1.02
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': '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-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-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate (CID 134176844) is [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-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-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-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(C)=O)C1OC(C)=O.

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

The InChIKey is GPBVVXXGNVUNBY-PXNMLYILSA-N. The full InChI is InChI=1S/C21H27BrN4O8S/c1-10(27)16(23)8-26(24)18-19(32-12(3)29)17(9-31-11(2)28)34-21(20(18)33-13(4)30)35-15-5-14(22)6-25-7-15/h5-8,17-21H,9,23-24H2,1-4H3/b16-8-.

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

[3,5-diacetyloxy-4-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 575.44 g/mol, XLogP of 1.02, 9 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-3-oxobut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134176844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).