[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate

C18H22N4O8 — CID 155606834

About [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate

[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 155606834) has the molecular formula C18H22N4O8 and a molecular weight of 423.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 155606834
• Molecular Formula: C18H22N4O8
• Molecular Weight: 423.40 g/mol
• Exact Mass: 423.15
• IUPAC Name: [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
• SMILES: [2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H22N4O8/c19-11(7-9-1-3-10(23)4-2-9)17(26)29-8-12-14(24)15(25)16(30-12)22-6-5-13(21-28)20-18(22)27/h1-6,11-12,14-16,23-25,28H,7-8,19H2,(H,20,21,27)/t11-,12-,14-,15-,16-/m1/s1/i16D
• InChIKey: LAHITUAFWOXOHM-KGLUOESGSA-N
• XLogP: -1.52
• TPSA: 189.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	423.40
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 155606834) is [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate is [2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)[C@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?

The InChIKey is LAHITUAFWOXOHM-KGLUOESGSA-N. The full InChI is InChI=1S/C18H22N4O8/c19-11(7-9-1-3-10(23)4-2-9)17(26)29-8-12-14(24)15(25)16(30-12)22-6-5-13(21-28)20-18(22)27/h1-6,11-12,14-16,23-25,28H,7-8,19H2,(H,20,21,27)/t11-,12-,14-,15-,16-/m1/s1/i16D.

What are the key properties of [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?

[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 423.40 g/mol, XLogP of -1.52, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 155606834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).