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

C18H21ClN6O3S — CID 46175752

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(methylamino)-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-(methylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175752) has the molecular formula C18H21ClN6O3S and a molecular weight of 436.93 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(methylamino)-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-(methylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 46175752
• Molecular Formula: C18H21ClN6O3S
• Molecular Weight: 436.93 g/mol
• Exact Mass: 436.11
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(methylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: CNc1ccc2nc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)sc2c1
• InChI: InChI=1S/C18H21ClN6O3S/c1-21-8-2-3-9-11(5-8)29-17(23-9)12-15(19)24-18(20)25-16(12)22-10-4-7(6-26)13(27)14(10)28/h2-3,5,7,10,13-14,21,26-28H,4,6H2,1H3,(H3,20,22,24,25)/t7-,10-,13-,14+/m1/s1
• InChIKey: LOJOZFJFSGJIEM-WOJZAVQGSA-N
• XLogP: 1.55
• TPSA: 149.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.93
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(methylamino)-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-(methylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175752) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(methylamino)-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-(methylamino)-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-(methylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CNc1ccc2nc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)sc2c1.

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

The InChIKey is LOJOZFJFSGJIEM-WOJZAVQGSA-N. The full InChI is InChI=1S/C18H21ClN6O3S/c1-21-8-2-3-9-11(5-8)29-17(23-9)12-15(19)24-18(20)25-16(12)22-10-4-7(6-26)13(27)14(10)28/h2-3,5,7,10,13-14,21,26-28H,4,6H2,1H3,(H3,20,22,24,25)/t7-,10-,13-,14+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(methylamino)-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-(methylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 436.93 g/mol, XLogP of 1.55, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(methylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).