[(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate

C21H25N3O9 — CID 155606839

About [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate

[(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate (PubChem CID 155606839) has the molecular formula C21H25N3O9 and a molecular weight of 464.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate
• PubChem CID: 155606839
• Molecular Formula: C21H25N3O9
• Molecular Weight: 464.45 g/mol
• Exact Mass: 464.17
• IUPAC Name: [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate
• SMILES: [2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)C2CC2)[C@@H](OC(=O)C2CC2)[C@H]1OC(=O)C1CC1
• InChI: InChI=1S/C21H25N3O9/c25-18(10-1-2-10)30-9-13-15(32-19(26)11-3-4-11)16(33-20(27)12-5-6-12)17(31-13)24-8-7-14(23-29)22-21(24)28/h7-8,10-13,15-17,29H,1-6,9H2,(H,22,23,28)/t13-,15-,16-,17-/m1/s1/i17D
• InChIKey: ZDOQUGHKOUUTAQ-NEYIBDGNSA-N
• XLogP: 0.54
• TPSA: 155.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.45
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate (CID 155606839) is [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate is [2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)C2CC2)[C@@H](OC(=O)C2CC2)[C@H]1OC(=O)C1CC1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate?

The InChIKey is ZDOQUGHKOUUTAQ-NEYIBDGNSA-N. The full InChI is InChI=1S/C21H25N3O9/c25-18(10-1-2-10)30-9-13-15(32-19(26)11-3-4-11)16(33-20(27)12-5-6-12)17(31-13)24-8-7-14(23-29)22-21(24)28/h7-8,10-13,15-17,29H,1-6,9H2,(H,22,23,28)/t13-,15-,16-,17-/m1/s1/i17D.

What are the key properties of [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate?

[(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate has a molecular weight of 464.45 g/mol, XLogP of 0.54, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 155606839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).