2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid

C21H18ClFN6O7S — CID 134326387

About 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid (PubChem CID 134326387) has the molecular formula C21H18ClFN6O7S and a molecular weight of 552.93 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid
• PubChem CID: 134326387
• Molecular Formula: C21H18ClFN6O7S
• Molecular Weight: 552.93 g/mol
• Exact Mass: 552.06
• IUPAC Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2nc3ccccc3s2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
• InChI: InChI=1S/C21H18ClFN6O7S/c22-20-27-15(24)13-16(28-20)29(7-25-13)17-12(23)14(30)9(36-17)6-35-21(18(31)32,19(33)34)5-11-26-8-3-1-2-4-10(8)37-11/h1-4,7,9,12,14,17,30H,5-6H2,(H,31,32)(H,33,34)(H2,24,27,28)/t9-,12+,14-,17-/m1/s1
• InChIKey: SDJWCPUZBISLAC-XMEITWMYSA-N
• XLogP: 1.44
• TPSA: 195.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.93
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid?

The IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid (CID 134326387) is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid.

What is the SMILES notation for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid?

The canonical SMILES for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2nc3ccccc3s2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F.

What is the InChIKey of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid?

The InChIKey is SDJWCPUZBISLAC-XMEITWMYSA-N. The full InChI is InChI=1S/C21H18ClFN6O7S/c22-20-27-15(24)13-16(28-20)29(7-25-13)17-12(23)14(30)9(36-17)6-35-21(18(31)32,19(33)34)5-11-26-8-3-1-2-4-10(8)37-11/h1-4,7,9,12,14,17,30H,5-6H2,(H,31,32)(H,33,34)(H2,24,27,28)/t9-,12+,14-,17-/m1/s1.

What are the key properties of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid?

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid has a molecular weight of 552.93 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid is sourced from PubChem (CID 134326387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).