(1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid

C17H23F3N6O4S — CID 70113434

About (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid

(1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid (PubChem CID 70113434) has the molecular formula C17H23F3N6O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
• PubChem CID: 70113434
• Molecular Formula: C17H23F3N6O4S
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.15
• IUPAC Name: (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
• SMILES: CCCCNc1nc(SCCC(F)(F)F)nc2c1nnn2C1C[C@H](C(=O)O)C(O)C1O
• InChI: InChI=1S/C17H23F3N6O4S/c1-2-3-5-21-13-10-14(23-16(22-13)31-6-4-17(18,19)20)26(25-24-10)9-7-8(15(29)30)11(27)12(9)28/h8-9,11-12,27-28H,2-7H2,1H3,(H,29,30)(H,21,22,23)/t8-,9?,11?,12?/m0/s1
• InChIKey: VHNXRFBNYRYHNH-HBAJHCFKSA-N
• XLogP: 1.85
• TPSA: 146.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid?

The IUPAC name of (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid (CID 70113434) is (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid.

What is the SMILES notation for (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid?

The canonical SMILES for (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid is CCCCNc1nc(SCCC(F)(F)F)nc2c1nnn2C1C[C@H](C(=O)O)C(O)C1O.

What is the InChIKey of (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid?

The InChIKey is VHNXRFBNYRYHNH-HBAJHCFKSA-N. The full InChI is InChI=1S/C17H23F3N6O4S/c1-2-3-5-21-13-10-14(23-16(22-13)31-6-4-17(18,19)20)26(25-24-10)9-7-8(15(29)30)11(27)12(9)28/h8-9,11-12,27-28H,2-7H2,1H3,(H,29,30)(H,21,22,23)/t8-,9?,11?,12?/m0/s1.

What are the key properties of (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid?

(1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid has a molecular weight of 464.47 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 70113434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).