[(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate

C38H48FN5O7 — CID 164828753

About [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate

[(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate (PubChem CID 164828753) has the molecular formula C38H48FN5O7 and a molecular weight of 705.83 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate
• PubChem CID: 164828753
• Molecular Formula: C38H48FN5O7
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.35
• IUPAC Name: [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate
• SMILES: C#C[C@]1(COC(=O)OCCC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)OCCC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C38H48FN5O7/c1-2-38(20-49-34(45)47-5-3-36-14-22-7-23(15-36)9-24(8-22)16-36)28(13-29(51-38)44-21-41-30-31(40)42-33(39)43-32(30)44)50-35(46)48-6-4-37-17-25-10-26(18-37)12-27(11-25)19-37/h1,21-29H,3-20H2,(H2,40,42,43)/t22?,23?,24?,25?,26?,27?,28-,29+,36?,37?,38+/m0/s1
• InChIKey: NZRLDGYKGSGQOW-SNJHVVKSSA-N
• XLogP: 6.73
• TPSA: 149.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate?

The IUPAC name of [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate (CID 164828753) is [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate.

What is the SMILES notation for [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate?

The canonical SMILES for [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate is C#C[C@]1(COC(=O)OCCC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)OCCC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate?

The InChIKey is NZRLDGYKGSGQOW-SNJHVVKSSA-N. The full InChI is InChI=1S/C38H48FN5O7/c1-2-38(20-49-34(45)47-5-3-36-14-22-7-23(15-36)9-24(8-22)16-36)28(13-29(51-38)44-21-41-30-31(40)42-33(39)43-32(30)44)50-35(46)48-6-4-37-17-25-10-26(18-37)12-27(11-25)19-37/h1,21-29H,3-20H2,(H2,40,42,43)/t22?,23?,24?,25?,26?,27?,28-,29+,36?,37?,38+/m0/s1.

What are the key properties of [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate?

[(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate has a molecular weight of 705.83 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate is sourced from PubChem (CID 164828753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).