[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate

C30H36FN5O7 — CID 166026746

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate (PubChem CID 166026746) has the molecular formula C30H36FN5O7 and a molecular weight of 597.64 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate
• PubChem CID: 166026746
• Molecular Formula: C30H36FN5O7
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate
• SMILES: C#C[C@]1(COC(=O)OC23CCC(CC2)CC3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)OC12CCC(CC1)CC2
• InChI: InChI=1S/C30H36FN5O7/c1-2-30(16-39-26(37)42-28-9-3-18(4-10-28)5-11-28)20(40-27(38)43-29-12-6-19(7-13-29)8-14-29)15-21(41-30)36-17-33-22-23(32)34-25(31)35-24(22)36/h1,17-21H,3-16H2,(H2,32,34,35)/t18?,19?,20-,21+,28?,29?,30+/m0/s1
• InChIKey: LMSUFTDMFUKUKO-NYIBIQCKSA-N
• XLogP: 4.96
• TPSA: 149.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	4.96
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)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate (CID 166026746) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate is C#C[C@]1(COC(=O)OC23CCC(CC2)CC3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)OC12CCC(CC1)CC2.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate?

The InChIKey is LMSUFTDMFUKUKO-NYIBIQCKSA-N. The full InChI is InChI=1S/C30H36FN5O7/c1-2-30(16-39-26(37)42-28-9-3-18(4-10-28)5-11-28)20(40-27(38)43-29-12-6-19(7-13-29)8-14-29)15-21(41-30)36-17-33-22-23(32)34-25(31)35-24(22)36/h1,17-21H,3-16H2,(H2,32,34,35)/t18?,19?,20-,21+,28?,29?,30+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate?

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate has a molecular weight of 597.64 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 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)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate is sourced from PubChem (CID 166026746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).