4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C13H19N3O5 — CID 70562905

About 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 70562905) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 70562905
• Molecular Formula: C13H19N3O5
• Molecular Weight: 297.31 g/mol
• Exact Mass: 297.13
• IUPAC Name: 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: C/C=C/Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N
• InChI: InChI=1S/C13H19N3O5/c1-2-3-4-7-5-16(13(20)15-11(7)14)12-10(19)9(18)8(6-17)21-12/h2-3,5,8-10,12,17-19H,4,6H2,1H3,(H2,14,15,20)/b3-2+/t8-,9-,10+,12-/m1/s1
• InChIKey: RYUFYRLIURAJQE-MPHZFXJMSA-N
• XLogP: -1.44
• TPSA: 130.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.31
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 70562905) is 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C/C=C/Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N.

What is the InChIKey of 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The InChIKey is RYUFYRLIURAJQE-MPHZFXJMSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-2-3-4-7-5-16(13(20)15-11(7)14)12-10(19)9(18)8(6-17)21-12/h2-3,5,8-10,12,17-19H,4,6H2,1H3,(H2,14,15,20)/b3-2+/t8-,9-,10+,12-/m1/s1.

What are the key properties of 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 297.31 g/mol, XLogP of -1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 70562905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).