(1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol

C22H26F2N6O3S — CID 68715498

About (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol

(1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol (PubChem CID 68715498) has the molecular formula C22H26F2N6O3S and a molecular weight of 492.55 g/mol. Its IUPAC name is (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol.

Molecular Properties

• Compound Name: (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
• PubChem CID: 68715498
• Molecular Formula: C22H26F2N6O3S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.18
• IUPAC Name: (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
• SMILES: CCCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn([C@H]3C[C@@H](O)[C@H](O)[C@@H]3O)c2n1
• InChI: InChI=1S/C22H26F2N6O3S/c1-2-3-6-34-22-26-20(25-14-8-11(14)10-4-5-12(23)13(24)7-10)17-21(27-22)30(29-28-17)15-9-16(31)19(33)18(15)32/h4-5,7,11,14-16,18-19,31-33H,2-3,6,8-9H2,1H3,(H,25,26,27)/t11?,14?,15-,16+,18+,19-/m0/s1
• InChIKey: ZRSAUPVVTFPAAZ-JCKBBEBWSA-N
• XLogP: 2.39
• TPSA: 129.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	2.39
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 (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

The IUPAC name of (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol (CID 68715498) is (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol.

What is the SMILES notation for (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

The canonical SMILES for (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol is CCCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn([C@H]3C[C@@H](O)[C@H](O)[C@@H]3O)c2n1.

What is the InChIKey of (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

The InChIKey is ZRSAUPVVTFPAAZ-JCKBBEBWSA-N. The full InChI is InChI=1S/C22H26F2N6O3S/c1-2-3-6-34-22-26-20(25-14-8-11(14)10-4-5-12(23)13(24)7-10)17-21(27-22)30(29-28-17)15-9-16(31)19(33)18(15)32/h4-5,7,11,14-16,18-19,31-33H,2-3,6,8-9H2,1H3,(H,25,26,27)/t11?,14?,15-,16+,18+,19-/m0/s1.

What are the key properties of (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

(1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol has a molecular weight of 492.55 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol is sourced from PubChem (CID 68715498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).