[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium

C24H35FN6O6P+ — CID 166551469

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium (PubChem CID 166551469) has the molecular formula C24H35FN6O6P+ and a molecular weight of 553.55 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium
• PubChem CID: 166551469
• Molecular Formula: C24H35FN6O6P+
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.23
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium
• SMILES: C#C[C@]1(CO[P+](=O)C(C)(CC)N[C@@H](C)C(=O)OCCC(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
• InChI: InChI=1S/C24H35FN6O6P/c1-7-23(6,30-15(5)21(33)35-10-9-14(3)4)38(34)36-12-24(8-2)16(32)11-17(37-24)31-13-27-18-19(26)28-22(25)29-20(18)31/h2,13-17,30,32H,7,9-12H2,1,3-6H3,(H2,26,28,29)/q+1/t15-,16-,17+,23?,24+/m0/s1
• InChIKey: XRSULUFXTVDFQT-SMDLEESDSA-N
• XLogP: 2.65
• TPSA: 163.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium (CID 166551469) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium is C#C[C@]1(CO[P+](=O)C(C)(CC)N[C@@H](C)C(=O)OCCC(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium?

The InChIKey is XRSULUFXTVDFQT-SMDLEESDSA-N. The full InChI is InChI=1S/C24H35FN6O6P/c1-7-23(6,30-15(5)21(33)35-10-9-14(3)4)38(34)36-12-24(8-2)16(32)11-17(37-24)31-13-27-18-19(26)28-22(25)29-20(18)31/h2,13-17,30,32H,7,9-12H2,1,3-6H3,(H2,26,28,29)/q+1/t15-,16-,17+,23?,24+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium?

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium has a molecular weight of 553.55 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-[2-[[(2S)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]butan-2-yl]-oxophosphanium is sourced from PubChem (CID 166551469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).