[2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate

C36H54FN5O9 — CID 156644132

About [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate

[2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate (PubChem CID 156644132) has the molecular formula C36H54FN5O9 and a molecular weight of 719.85 g/mol. Its IUPAC name is [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate.

Molecular Properties

• Compound Name: [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate
• PubChem CID: 156644132
• Molecular Formula: C36H54FN5O9
• Molecular Weight: 719.85 g/mol
• Exact Mass: 719.39
• IUPAC Name: [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate
• SMILES: C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(COCCCCCCCCC)COC(=O)CCCCCCCC)nc(F)nc32)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C36H54FN5O9/c1-5-8-10-12-14-16-18-20-47-22-27(23-48-30(45)19-17-15-13-11-9-6-2)50-35(46)40-32-31-33(41-34(37)39-32)42(25-38-31)29-21-28(49-26(4)44)36(7-3,24-43)51-29/h3,25,27-29,43H,5-6,8-24H2,1-2,4H3,(H,39,40,41,46)/t27?,28-,29+,36+/m0/s1
• InChIKey: NLJLJYUJBGXVMB-QIURIQJMSA-N
• XLogP: 6.16
• TPSA: 173.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.85
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate?

The IUPAC name of [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate (CID 156644132) is [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate.

What is the SMILES notation for [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate?

The canonical SMILES for [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate is C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(COCCCCCCCCC)COC(=O)CCCCCCCC)nc(F)nc32)C[C@@H]1OC(C)=O.

What is the InChIKey of [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate?

The InChIKey is NLJLJYUJBGXVMB-QIURIQJMSA-N. The full InChI is InChI=1S/C36H54FN5O9/c1-5-8-10-12-14-16-18-20-47-22-27(23-48-30(45)19-17-15-13-11-9-6-2)50-35(46)40-32-31-33(41-34(37)39-32)42(25-38-31)29-21-28(49-26(4)44)36(7-3,24-43)51-29/h3,25,27-29,43H,5-6,8-24H2,1-2,4H3,(H,39,40,41,46)/t27?,28-,29+,36+/m0/s1.

What are the key properties of [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate?

[2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate has a molecular weight of 719.85 g/mol, XLogP of 6.16, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate is sourced from PubChem (CID 156644132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).