1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid

C23H33F3N6O12 — CID 72701157

About 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid

1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 72701157) has the molecular formula C23H33F3N6O12 and a molecular weight of 642.54 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 72701157
• Molecular Formula: C23H33F3N6O12
• Molecular Weight: 642.54 g/mol
• Exact Mass: 642.21
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCCCO)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H32N6O10.C2HF3O2/c22-8-11-13(30)16(33)20(35-11)37-17(10-9-26(25-24-10)5-2-1-3-7-28)18-14(31)15(32)19(36-18)27-6-4-12(29)23-21(27)34;3-2(4,5)1(6)7/h4,6,9,11,13-20,28,30-33H,1-3,5,7-8,22H2,(H,23,29,34);(H,6,7)/t11-,13-,14+,15-,16-,17+,18+,19-,20+;/m1./s1
• InChIKey: DNZSDFXTBSRURP-SWQIDPHDSA-N
• XLogP: -3.29
• TPSA: 277.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.54
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 72701157) is 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCCCO)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is DNZSDFXTBSRURP-SWQIDPHDSA-N. The full InChI is InChI=1S/C21H32N6O10.C2HF3O2/c22-8-11-13(30)16(33)20(35-11)37-17(10-9-26(25-24-10)5-2-1-3-7-28)18-14(31)15(32)19(36-18)27-6-4-12(29)23-21(27)34;3-2(4,5)1(6)7/h4,6,9,11,13-20,28,30-33H,1-3,5,7-8,22H2,(H,23,29,34);(H,6,7)/t11-,13-,14+,15-,16-,17+,18+,19-,20+;/m1./s1.

What are the key properties of 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?

1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 642.54 g/mol, XLogP of -3.29, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72701157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).