1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione

C13H15FN6O5 — CID 153283002

About 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione

1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione (PubChem CID 153283002) has the molecular formula C13H15FN6O5 and a molecular weight of 354.30 g/mol. Its IUPAC name is 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione.

Molecular Properties

• Compound Name: 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione
• PubChem CID: 153283002
• Molecular Formula: C13H15FN6O5
• Molecular Weight: 354.30 g/mol
• Exact Mass: 354.11
• IUPAC Name: 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione
• SMILES: C#CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H](F)[C@H]2O)c2nc(N)n(N)c(=O)c21
• InChI: InChI=1S/C13H15FN6O5/c1-2-3-18-7-9(17-12(15)20(16)10(7)23)19(13(18)24)11-8(22)6(14)5(4-21)25-11/h1,5-6,8,11,21-22H,3-4,16H2,(H2,15,17)/t5-,6+,8-,11-/m1/s1
• InChIKey: MQQBHPAEOMHLJL-WCGPTHBMSA-N
• XLogP: -3.12
• TPSA: 163.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.30
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione?

The IUPAC name of 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione (CID 153283002) is 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione.

What is the SMILES notation for 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione?

The canonical SMILES for 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione is C#CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H](F)[C@H]2O)c2nc(N)n(N)c(=O)c21.

What is the InChIKey of 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione?

The InChIKey is MQQBHPAEOMHLJL-WCGPTHBMSA-N. The full InChI is InChI=1S/C13H15FN6O5/c1-2-3-18-7-9(17-12(15)20(16)10(7)23)19(13(18)24)11-8(22)6(14)5(4-21)25-11/h1,5-6,8,11,21-22H,3-4,16H2,(H2,15,17)/t5-,6+,8-,11-/m1/s1.

What are the key properties of 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione?

1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione has a molecular weight of 354.30 g/mol, XLogP of -3.12, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-diamino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynylpurine-6,8-dione is sourced from PubChem (CID 153283002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).