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

C23H26N6O4S — CID 58570543

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

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570543) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 58570543
• Molecular Formula: C23H26N6O4S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.17
• IUPAC Name: (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1cc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)no1
• InChI: InChI=1S/C23H26N6O4S/c1-11-7-14(29-33-11)9-24-23-25-12(2)18(22-27-15-5-3-4-6-17(15)34-22)21(28-23)26-16-8-13(10-30)19(31)20(16)32/h3-7,13,16,19-20,30-32H,8-10H2,1-2H3,(H2,24,25,26,28)/t13-,16-,19-,20+/m1/s1
• InChIKey: VJPFLMRQOXKCHQ-JMLZYGAQSA-N
• XLogP: 2.48
• TPSA: 149.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570543) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

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

The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1cc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)no1.

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

The InChIKey is VJPFLMRQOXKCHQ-JMLZYGAQSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-11-7-14(29-33-11)9-24-23-25-12(2)18(22-27-15-5-3-4-6-17(15)34-22)21(28-23)26-16-8-13(10-30)19(31)20(16)32/h3-7,13,16,19-20,30-32H,8-10H2,1-2H3,(H2,24,25,26,28)/t13-,16-,19-,20+/m1/s1.

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

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 482.57 g/mol, XLogP of 2.48, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).