[3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate

C18H28N4O8 — CID 76802981

About [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate

[3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate (PubChem CID 76802981) has the molecular formula C18H28N4O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate
• PubChem CID: 76802981
• Molecular Formula: C18H28N4O8
• Molecular Weight: 428.44 g/mol
• Exact Mass: 428.19
• IUPAC Name: [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate
• SMILES: CNc1ccn(C2OC(COC(=O)CCCCCCC(=O)NO)C(O)C2O)c(=O)n1
• InChI: InChI=1S/C18H28N4O8/c1-19-12-8-9-22(18(27)20-12)17-16(26)15(25)11(30-17)10-29-14(24)7-5-3-2-4-6-13(23)21-28/h8-9,11,15-17,25-26,28H,2-7,10H2,1H3,(H,21,23)(H,19,20,27)
• InChIKey: HCRYACHXCIKISF-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 172.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.44
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate?

The IUPAC name of [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate (CID 76802981) is [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate.

What is the SMILES notation for [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate?

The canonical SMILES for [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate is CNc1ccn(C2OC(COC(=O)CCCCCCC(=O)NO)C(O)C2O)c(=O)n1.

What is the InChIKey of [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate?

The InChIKey is HCRYACHXCIKISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O8/c1-19-12-8-9-22(18(27)20-12)17-16(26)15(25)11(30-17)10-29-14(24)7-5-3-2-4-6-13(23)21-28/h8-9,11,15-17,25-26,28H,2-7,10H2,1H3,(H,21,23)(H,19,20,27).

What are the key properties of [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate?

[3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate has a molecular weight of 428.44 g/mol, XLogP of -0.71, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate is sourced from PubChem (CID 76802981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).