(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 70345642

IUPAC(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]1CC(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+/m1/s1
InChIKeyVHNXRFBNYRYHNH-MBPHKBIUSA-N
MW464.47 g/mol
LogP1.85
Rot. Bonds9

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

(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 70345642) has the molecular formula C17H23F3N6O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is (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(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 CID70345642
Molecular FormulaC17H23F3N6O4S
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name(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]1CC(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+/m1/s1
InChIKeyVHNXRFBNYRYHNH-MBPHKBIUSA-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 (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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
CID 9953334
(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 18717762
(1R,2S,3R,5R)-3-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 20638786
2-Amino-4-[[4-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]methylsulfanyl]butanoic acid
CID 44362914
(1S,2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
CID 20690395
(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
(1S,2R,3S,4R)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 20690414
(3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
CID 20690457
4-[7-(Butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 21696838
(1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 70113434
(1S)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
CID 70114180
(1S)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 70114952

Frequently Asked Questions

What is the IUPAC name of (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 (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 70345642) is (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 (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 (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]1CC(C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (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-MBPHKBIUSA-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+/m1/s1.
What are the key properties of (2R,3S,4R)-4-[7-(butylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxylic acid?
(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 (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 70345642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).