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

C17H23F3N6O4S — CID 20690396

IUPAC(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
SMILESCCCCNc1nc(SCCC(F)(F)F)nc2c1nnn2[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=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
InChIKeyVHNXRFBNYRYHNH-SPFNVWMYSA-N
MW464.47 g/mol
LogP1.85
Rot. Bonds9

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

(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid (PubChem CID 20690396) has the molecular formula C17H23F3N6O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is (1S,2R,3S,4R)-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,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
PubChem CID20690396
Molecular FormulaC17H23F3N6O4S
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
SMILESCCCCNc1nc(SCCC(F)(F)F)nc2c1nnn2[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=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
InChIKeyVHNXRFBNYRYHNH-SPFNVWMYSA-N
XLogP1.85
TPSA146.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-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,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid (CID 20690396) is (1S,2R,3S,4R)-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,2R,3S,4R)-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,2R,3S,4R)-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)nc2c1nnn2[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,4R)-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-SPFNVWMYSA-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,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid?
(1S,2R,3S,4R)-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,2R,3S,4R)-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 20690396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).