(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C33H37F3N10O5S — CID 70098969

About (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 70098969) has the molecular formula C33H37F3N10O5S and a molecular weight of 742.79 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)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-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
• PubChem CID: 70098969
• Molecular Formula: C33H37F3N10O5S
• Molecular Weight: 742.79 g/mol
• Exact Mass: 742.26
• IUPAC Name: (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)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(NCC(c5ccccc5)c5ccccc5)nc(NC5CCSCC5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H36N10O3S.C2HF3O2/c1-2-41-38-28(37-39-41)26-24(42)25(43)30(44-26)40-18-33-23-27(35-31(36-29(23)40)34-21-13-15-45-16-14-21)32-17-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;3-2(4,5)1(6)7/h3-12,18,21-22,24-26,30,42-43H,2,13-17H2,1H3,(H2,32,34,35,36);(H,6,7)/t24-,25+,26-,30+;/m0./s1
• InChIKey: YTJRBQCUJYJMMS-UQLHYQDLSA-N
• XLogP: 4.01
• TPSA: 198.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.79
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)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-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 70098969) is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)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-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)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-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)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(NCC(c5ccccc5)c5ccccc5)nc(NC5CCSCC5)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-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

The InChIKey is YTJRBQCUJYJMMS-UQLHYQDLSA-N. The full InChI is InChI=1S/C31H36N10O3S.C2HF3O2/c1-2-41-38-28(37-39-41)26-24(42)25(43)30(44-26)40-18-33-23-27(35-31(36-29(23)40)34-21-13-15-45-16-14-21)32-17-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;3-2(4,5)1(6)7/h3-12,18,21-22,24-26,30,42-43H,2,13-17H2,1H3,(H2,32,34,35,36);(H,6,7)/t24-,25+,26-,30+;/m0./s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 742.79 g/mol, XLogP of 4.01, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70098969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).