actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

C13H13Ac2N5O5 — CID 59968652

About actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (PubChem CID 59968652) has the molecular formula C13H13Ac2N5O5 and a molecular weight of 773.28 g/mol. Its IUPAC name is actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.

Molecular Properties

• Compound Name: actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
• PubChem CID: 59968652
• Molecular Formula: C13H13Ac2N5O5
• Molecular Weight: 773.28 g/mol
• Exact Mass: 773.15
• IUPAC Name: actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
• SMILES: C#C[C@]1(CO)O[C@@H](n2ccc(-n3cncn3)nc2=O)C(O)C1O.[Ac].[Ac]
• InChI: InChI=1S/C13H13N5O5.2Ac/c1-2-13(5-19)10(21)9(20)11(23-13)17-4-3-8(16-12(17)22)18-7-14-6-15-18;;/h1,3-4,6-7,9-11,19-21H,5H2;;/t9?,10?,11-,13-;;/m1../s1
• InChIKey: WXEAMIPBBXCRGW-IYUWMNFUSA-N
• XLogP: -2.56
• TPSA: 135.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.28
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?

The IUPAC name of actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (CID 59968652) is actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.

What is the SMILES notation for actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?

The canonical SMILES for actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is C#C[C@]1(CO)O[C@@H](n2ccc(-n3cncn3)nc2=O)C(O)C1O.[Ac].[Ac].

What is the InChIKey of actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?

The InChIKey is WXEAMIPBBXCRGW-IYUWMNFUSA-N. The full InChI is InChI=1S/C13H13N5O5.2Ac/c1-2-13(5-19)10(21)9(20)11(23-13)17-4-3-8(16-12(17)22)18-7-14-6-15-18;;/h1,3-4,6-7,9-11,19-21H,5H2;;/t9?,10?,11-,13-;;/m1../s1.

What are the key properties of actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?

actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one has a molecular weight of 773.28 g/mol, XLogP of -2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is sourced from PubChem (CID 59968652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).