2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid

C20H16Cl2F3N5O6 — CID 135183037

About 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid

2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid (PubChem CID 135183037) has the molecular formula C20H16Cl2F3N5O6 and a molecular weight of 550.28 g/mol. Its IUPAC name is 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid
• PubChem CID: 135183037
• Molecular Formula: C20H16Cl2F3N5O6
• Molecular Weight: 550.28 g/mol
• Exact Mass: 549.04
• IUPAC Name: 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2c(F)cc(Cl)cc2F)(C(=O)O)C(=O)O)C[C@@H]1F
• InChI: InChI=1S/C20H16Cl2F3N5O6/c21-7-1-10(23)9(11(24)2-7)4-20(17(31)32,18(33)34)35-5-8-3-12(25)16(36-8)30-6-27-13-14(26)28-19(22)29-15(13)30/h1-2,6,8,12,16H,3-5H2,(H,31,32)(H,33,34)(H2,26,28,29)/t8-,12-,16+/m0/s1
• InChIKey: LYJLTRKNTAKHPQ-YYDSMBMDSA-N
• XLogP: 2.79
• TPSA: 162.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.28
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid?

The IUPAC name of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid (CID 135183037) is 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid.

What is the SMILES notation for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid?

The canonical SMILES for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2c(F)cc(Cl)cc2F)(C(=O)O)C(=O)O)C[C@@H]1F.

What is the InChIKey of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid?

The InChIKey is LYJLTRKNTAKHPQ-YYDSMBMDSA-N. The full InChI is InChI=1S/C20H16Cl2F3N5O6/c21-7-1-10(23)9(11(24)2-7)4-20(17(31)32,18(33)34)35-5-8-3-12(25)16(36-8)30-6-27-13-14(26)28-19(22)29-15(13)30/h1-2,6,8,12,16H,3-5H2,(H,31,32)(H,33,34)(H2,26,28,29)/t8-,12-,16+/m0/s1.

What are the key properties of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid?

2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid has a molecular weight of 550.28 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid is sourced from PubChem (CID 135183037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).