4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C22H26N6O8 — CID 139061383

About 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 139061383) has the molecular formula C22H26N6O8 and a molecular weight of 502.48 g/mol. Its IUPAC name is 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 139061383
• Molecular Formula: C22H26N6O8
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.18
• IUPAC Name: 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N.C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N
• InChI: InChI=1S/2C11H13N3O4/c2*1-2-6-4-14(11(17)13-10(6)12)9-3-7(16)8(5-15)18-9/h2*1,4,7-9,15-16H,3,5H2,(H2,12,13,17)/t2*7-,8+,9+/m00/s1
• InChIKey: JYAOYJNIWCXJDM-PZLMVSHZSA-N
• XLogP: -3.11
• TPSA: 221.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 139061383) is 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N.C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N.

What is the InChIKey of 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The InChIKey is JYAOYJNIWCXJDM-PZLMVSHZSA-N. The full InChI is InChI=1S/2C11H13N3O4/c2*1-2-6-4-14(11(17)13-10(6)12)9-3-7(16)8(5-15)18-9/h2*1,4,7-9,15-16H,3,5H2,(H2,12,13,17)/t2*7-,8+,9+/m00/s1.

What are the key properties of 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 502.48 g/mol, XLogP of -3.11, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 139061383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).