1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one

C19H17FN6O4 — CID 86567821

About 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one

1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one (PubChem CID 86567821) has the molecular formula C19H17FN6O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one
• PubChem CID: 86567821
• Molecular Formula: C19H17FN6O4
• Molecular Weight: 412.38 g/mol
• Exact Mass: 412.13
• IUPAC Name: 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one
• SMILES: [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(Nc3cccc4ccccc34)nc2=O)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C19H17FN6O4/c20-15-16(28)19(10-27,24-25-21)30-17(15)26-9-8-14(23-18(26)29)22-13-7-3-5-11-4-1-2-6-12(11)13/h1-9,15-17,27-28H,10H2,(H,22,23,29)/t15-,16-,17+,19+/m0/s1
• InChIKey: JDUZTGAYHNJOEU-IMBTUZDBSA-N
• XLogP: 2.37
• TPSA: 145.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.38
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one?

The IUPAC name of 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one (CID 86567821) is 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one?

The canonical SMILES for 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one is [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(Nc3cccc4ccccc34)nc2=O)[C@@H](F)[C@@H]1O.

What is the InChIKey of 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one?

The InChIKey is JDUZTGAYHNJOEU-IMBTUZDBSA-N. The full InChI is InChI=1S/C19H17FN6O4/c20-15-16(28)19(10-27,24-25-21)30-17(15)26-9-8-14(23-18(26)29)22-13-7-3-5-11-4-1-2-6-12(11)13/h1-9,15-17,27-28H,10H2,(H,22,23,29)/t15-,16-,17+,19+/m0/s1.

What are the key properties of 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one?

1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one has a molecular weight of 412.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one is sourced from PubChem (CID 86567821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).