[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate

C18H29N3O8 — CID 176614552

About [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate

[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate (PubChem CID 176614552) has the molecular formula C18H29N3O8 and a molecular weight of 415.44 g/mol. Its IUPAC name is [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate.

Molecular Properties

• Compound Name: [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate
• PubChem CID: 176614552
• Molecular Formula: C18H29N3O8
• Molecular Weight: 415.44 g/mol
• Exact Mass: 415.20
• IUPAC Name: [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate
• SMILES: CCC(CC)(OC(C)C)C(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C18H29N3O8/c1-5-18(6-2,28-10(3)4)16(25)29-20-12-7-8-21(17(26)19-12)15-14(24)13(23)11(9-22)27-15/h7-8,10-11,13-15,22-24H,5-6,9H2,1-4H3,(H,19,20,26)/t11-,13-,14-,15-/m1/s1
• InChIKey: FDKLXGZPJWRHKY-NMFUWQPSSA-N
• XLogP: -0.29
• TPSA: 152.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.44
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate?

The IUPAC name of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate (CID 176614552) is [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate.

What is the SMILES notation for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate?

The canonical SMILES for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate is CCC(CC)(OC(C)C)C(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate?

The InChIKey is FDKLXGZPJWRHKY-NMFUWQPSSA-N. The full InChI is InChI=1S/C18H29N3O8/c1-5-18(6-2,28-10(3)4)16(25)29-20-12-7-8-21(17(26)19-12)15-14(24)13(23)11(9-22)27-15/h7-8,10-11,13-15,22-24H,5-6,9H2,1-4H3,(H,19,20,26)/t11-,13-,14-,15-/m1/s1.

What are the key properties of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate?

[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate has a molecular weight of 415.44 g/mol, XLogP of -0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate is sourced from PubChem (CID 176614552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).