[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

C19H29FN6O6P+ — CID 90382802

About [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (PubChem CID 90382802) has the molecular formula C19H29FN6O6P+ and a molecular weight of 487.45 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

Molecular Properties

• Compound Name: [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
• PubChem CID: 90382802
• Molecular Formula: C19H29FN6O6P+
• Molecular Weight: 487.45 g/mol
• Exact Mass: 487.19
• IUPAC Name: [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)C[C@@]1(C)F
• InChI: InChI=1S/C19H29FN6O6P/c1-6-29-15-13-14(23-18(21)24-15)26(9-22-13)17-19(5,20)7-12(32-17)8-30-33(28)25-11(4)16(27)31-10(2)3/h9-12,17H,6-8H2,1-5H3,(H,25,28)(H2,21,23,24)/q+1/t11-,12-,17+,19+/m0/s1
• InChIKey: CRMTXHHGQWUKPJ-DRBDTANFSA-N
• XLogP: 2.43
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The IUPAC name of [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (CID 90382802) is [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

What is the SMILES notation for [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The canonical SMILES for [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)C[C@@]1(C)F.

What is the InChIKey of [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The InChIKey is CRMTXHHGQWUKPJ-DRBDTANFSA-N. The full InChI is InChI=1S/C19H29FN6O6P/c1-6-29-15-13-14(23-18(21)24-15)26(9-22-13)17-19(5,20)7-12(32-17)8-30-33(28)25-11(4)16(27)31-10(2)3/h9-12,17H,6-8H2,1-5H3,(H,25,28)(H2,21,23,24)/q+1/t11-,12-,17+,19+/m0/s1.

What are the key properties of [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium has a molecular weight of 487.45 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 90382802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).