(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C17H17ClFN5O3S — CID 46175481

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175481) has the molecular formula C17H17ClFN5O3S and a molecular weight of 425.87 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 46175481
• Molecular Formula: C17H17ClFN5O3S
• Molecular Weight: 425.87 g/mol
• Exact Mass: 425.07
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Nc1nc(Cl)c(-c2nc3ccc(F)cc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C17H17ClFN5O3S/c18-14-11(16-22-8-2-1-7(19)4-10(8)28-16)15(24-17(20)23-14)21-9-3-6(5-25)12(26)13(9)27/h1-2,4,6,9,12-13,25-27H,3,5H2,(H3,20,21,23,24)/t6-,9-,12-,13+/m1/s1
• InChIKey: DQRBVQLDSDLZBQ-MAWPOWPHSA-N
• XLogP: 1.64
• TPSA: 137.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.87
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175481) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(-c2nc3ccc(F)cc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.

What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is DQRBVQLDSDLZBQ-MAWPOWPHSA-N. The full InChI is InChI=1S/C17H17ClFN5O3S/c18-14-11(16-22-8-2-1-7(19)4-10(8)28-16)15(24-17(20)23-14)21-9-3-6(5-25)12(26)13(9)27/h1-2,4,6,9,12-13,25-27H,3,5H2,(H3,20,21,23,24)/t6-,9-,12-,13+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 425.87 g/mol, XLogP of 1.64, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).