2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid

C21H19ClFN5O9 — CID 147340282

About 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid

2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid (PubChem CID 147340282) has the molecular formula C21H19ClFN5O9 and a molecular weight of 539.86 g/mol. Its IUPAC name is 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
• PubChem CID: 147340282
• Molecular Formula: C21H19ClFN5O9
• Molecular Weight: 539.86 g/mol
• Exact Mass: 539.09
• IUPAC Name: 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@]1(F)CO[C@H](COC(Cc2ccc(C(=O)O)cc2)(C(=O)O)C(=O)O)[C@H]1O
• InChI: InChI=1S/C21H19ClFN5O9/c22-19-26-14(24)12-15(27-19)28(8-25-12)21(23)7-36-11(13(21)29)6-37-20(17(32)33,18(34)35)5-9-1-3-10(4-2-9)16(30)31/h1-4,8,11,13,29H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H2,24,26,27)/t11-,13-,21+/m1/s1
• InChIKey: DDIOHAOZJCUZAQ-FTFVXWMISA-N
• XLogP: 0.31
• TPSA: 220.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.86
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?

The IUPAC name of 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid (CID 147340282) is 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid.

What is the SMILES notation for 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?

The canonical SMILES for 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@]1(F)CO[C@H](COC(Cc2ccc(C(=O)O)cc2)(C(=O)O)C(=O)O)[C@H]1O.

What is the InChIKey of 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?

The InChIKey is DDIOHAOZJCUZAQ-FTFVXWMISA-N. The full InChI is InChI=1S/C21H19ClFN5O9/c22-19-26-14(24)12-15(27-19)28(8-25-12)21(23)7-36-11(13(21)29)6-37-20(17(32)33,18(34)35)5-9-1-3-10(4-2-9)16(30)31/h1-4,8,11,13,29H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H2,24,26,27)/t11-,13-,21+/m1/s1.

What are the key properties of 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?

2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid has a molecular weight of 539.86 g/mol, XLogP of 0.31, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 147340282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).