[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane

C44H46F2N12O10 — CID 158486264

About [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane

[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane (PubChem CID 158486264) has the molecular formula C44H46F2N12O10 and a molecular weight of 940.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane
• PubChem CID: 158486264
• Molecular Formula: C44H46F2N12O10
• Molecular Weight: 940.92 g/mol
• Exact Mass: 940.34
• IUPAC Name: [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane
• SMILES: C.C.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OC(=O)O.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OC(=O)Oc1ccccc1
• InChI: InChI=1S/C24H21FN6O5.C18H17FN6O5.2CH4/c1-2-16-19(36-24(33)34-15-11-7-4-8-12-15)17(25)23(35-16)31-21-18(29-30-31)20(26-13-27-21)28-22(32)14-9-5-3-6-10-14;1-2-10-13(30-18(27)28)11(19)17(29-10)25-15-12(23-24-25)14(20-8-21-15)22-16(26)9-6-4-3-5-7-9;;/h3-13,16-17,19,23H,2H2,1H3,(H,26,27,28,32);3-8,10-11,13,17H,2H2,1H3,(H,27,28)(H,20,21,22,26);2*1H4/t16-,17+,19-,23-;10-,11+,13-,17-;;/m11../s1
• InChIKey: HIDDRJREHWJHEC-IYHDJJEESA-N
• XLogP: 7.16
• TPSA: 271.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.92
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane?

The IUPAC name of [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane (CID 158486264) is [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane?

The canonical SMILES for [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane is C.C.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OC(=O)O.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OC(=O)Oc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane?

The InChIKey is HIDDRJREHWJHEC-IYHDJJEESA-N. The full InChI is InChI=1S/C24H21FN6O5.C18H17FN6O5.2CH4/c1-2-16-19(36-24(33)34-15-11-7-4-8-12-15)17(25)23(35-16)31-21-18(29-30-31)20(26-13-27-21)28-22(32)14-9-5-3-6-10-14;1-2-10-13(30-18(27)28)11(19)17(29-10)25-15-12(23-24-25)14(20-8-21-15)22-16(26)9-6-4-3-5-7-9;;/h3-13,16-17,19,23H,2H2,1H3,(H,26,27,28,32);3-8,10-11,13,17H,2H2,1H3,(H,27,28)(H,20,21,22,26);2*1H4/t16-,17+,19-,23-;10-,11+,13-,17-;;/m11../s1.

What are the key properties of [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane?

[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane has a molecular weight of 940.92 g/mol, XLogP of 7.16, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane is sourced from PubChem (CID 158486264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).