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

C12H18FN7O4 — CID 175678149

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

4-(3-aminopropylamino)-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 175678149) has the molecular formula C12H18FN7O4 and a molecular weight of 343.32 g/mol. Its IUPAC name is 4-(3-aminopropylamino)-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-(3-aminopropylamino)-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 175678149
• Molecular Formula: C12H18FN7O4
• Molecular Weight: 343.32 g/mol
• Exact Mass: 343.14
• IUPAC Name: 4-(3-aminopropylamino)-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NCCCN)nc2=O)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C12H18FN7O4/c13-8-9(22)12(6-21,18-19-15)24-10(8)20-5-2-7(17-11(20)23)16-4-1-3-14/h2,5,8-10,21-22H,1,3-4,6,14H2,(H,16,17,23)/t8-,9-,10+,12+/m0/s1
• InChIKey: LBGKXIVIXQSBJG-UXCLJVHYSA-N
• XLogP: -0.77
• TPSA: 171.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.32
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-(3-aminopropylamino)-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-(3-aminopropylamino)-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 175678149) is 4-(3-aminopropylamino)-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

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

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

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

The InChIKey is LBGKXIVIXQSBJG-UXCLJVHYSA-N. The full InChI is InChI=1S/C12H18FN7O4/c13-8-9(22)12(6-21,18-19-15)24-10(8)20-5-2-7(17-11(20)23)16-4-1-3-14/h2,5,8-10,21-22H,1,3-4,6,14H2,(H,16,17,23)/t8-,9-,10+,12+/m0/s1.

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

4-(3-aminopropylamino)-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 343.32 g/mol, XLogP of -0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminopropylamino)-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 175678149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).