(2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C34H38F3N11O5 — CID 68961583

About (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 68961583) has the molecular formula C34H38F3N11O5 and a molecular weight of 737.74 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
• PubChem CID: 68961583
• Molecular Formula: C34H38F3N11O5
• Molecular Weight: 737.74 g/mol
• Exact Mass: 737.30
• IUPAC Name: (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC5c6ccccc6-c6ccccc65)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H37N11O3.C2HF3O2/c1-4-43-38-29(37-39-43)27-25(44)26(45)31(46-27)42-17-34-24-28(35-32(36-30(24)42)41-14-13-18(16-41)40(2)3)33-15-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23;3-2(4,5)1(6)7/h5-12,17-18,23,25-27,31,44-45H,4,13-16H2,1-3H3,(H,33,35,36);(H,6,7)/t18-,25+,26-,27+,31-;/m1./s1
• InChIKey: VZHICYHTXYFISO-JCYYJYQOSA-N
• XLogP: 2.82
• TPSA: 192.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.74
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 68961583) is (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC5c6ccccc6-c6ccccc65)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

The InChIKey is VZHICYHTXYFISO-JCYYJYQOSA-N. The full InChI is InChI=1S/C32H37N11O3.C2HF3O2/c1-4-43-38-29(37-39-43)27-25(44)26(45)31(46-27)42-17-34-24-28(35-32(36-30(24)42)41-14-13-18(16-41)40(2)3)33-15-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23;3-2(4,5)1(6)7/h5-12,17-18,23,25-27,31,44-45H,4,13-16H2,1-3H3,(H,33,35,36);(H,6,7)/t18-,25+,26-,27+,31-;/m1./s1.

What are the key properties of (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

(2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 737.74 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68961583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).