6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C42H47F3N10O9 — CID 25027621

About 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 25027621) has the molecular formula C42H47F3N10O9 and a molecular weight of 892.89 g/mol. Its IUPAC name is 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 25027621
• Molecular Formula: C42H47F3N10O9
• Molecular Weight: 892.89 g/mol
• Exact Mass: 892.35
• IUPAC Name: 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H46N10O7.C2HF3O2/c51-22-30-33(52)34(53)37(57-30)50-23-43-32-35(42-20-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)46-39(47-36(32)50)49-18-15-28(21-49)45-40(56)44-27-13-16-48(17-14-27)31-12-11-26(19-41-31)38(54)55;3-2(4,5)1(6)7/h1-12,19,23,27-30,33-34,37,51-53H,13-18,20-22H2,(H,54,55)(H,42,46,47)(H2,44,45,56);(H,6,7)/t28-,30-,33-,34-,37-;/m1./s1
• InChIKey: VXYAIMLTHHSIBG-ZMESUOJFSA-N
• XLogP: 2.96
• TPSA: 260.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.89
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 25027621) is 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(NC1CCN(c2ccc(C(=O)O)cn2)CC1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VXYAIMLTHHSIBG-ZMESUOJFSA-N. The full InChI is InChI=1S/C40H46N10O7.C2HF3O2/c51-22-30-33(52)34(53)37(57-30)50-23-43-32-35(42-20-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)46-39(47-36(32)50)49-18-15-28(21-49)45-40(56)44-27-13-16-48(17-14-27)31-12-11-26(19-41-31)38(54)55;3-2(4,5)1(6)7/h1-12,19,23,27-30,33-34,37,51-53H,13-18,20-22H2,(H,54,55)(H,42,46,47)(H2,44,45,56);(H,6,7)/t28-,30-,33-,34-,37-;/m1./s1.

What are the key properties of 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 892.89 g/mol, XLogP of 2.96, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25027621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).