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

C23H35BrN4O8S — CID 145440146

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

[3,5-diacetyloxy-4-[amino-[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane (PubChem CID 145440146) has the molecular formula C23H35BrN4O8S and a molecular weight of 607.52 g/mol. Its IUPAC name is [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane.

Molecular Properties

• Compound Name: [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane
• PubChem CID: 145440146
• Molecular Formula: C23H35BrN4O8S
• Molecular Weight: 607.52 g/mol
• Exact Mass: 606.14
• IUPAC Name: [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane
• SMILES: CC.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/C21H29BrN4O8S.C2H6/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;1-2/h5-8,10,17-21,27H,9,23-24H2,1-4H3;1-2H3/b16-8-
• InChIKey: XHNSVBUCBUMPAB-SQIOZQJDSA-N
• XLogP: 1.84
• TPSA: 176.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.52
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
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': '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-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane?

The IUPAC name of [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane (CID 145440146) is [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane.

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

The canonical SMILES for [3,5-diacetyloxy-4-[amino-[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane is CC.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-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane?

The InChIKey is XHNSVBUCBUMPAB-SQIOZQJDSA-N. The full InChI is InChI=1S/C21H29BrN4O8S.C2H6/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;1-2/h5-8,10,17-21,27H,9,23-24H2,1-4H3;1-2H3/b16-8-;.

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

[3,5-diacetyloxy-4-[amino-[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane has a molecular weight of 607.52 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 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-hydroxybut-1-enyl]amino]-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate;ethane is sourced from PubChem (CID 145440146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).