2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid

C22H20ClN5O10 — CID 135197334

About 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid

2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid (PubChem CID 135197334) has the molecular formula C22H20ClN5O10 and a molecular weight of 549.88 g/mol. Its IUPAC name is 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
• PubChem CID: 135197334
• Molecular Formula: C22H20ClN5O10
• Molecular Weight: 549.88 g/mol
• Exact Mass: 549.09
• IUPAC Name: 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
• SMILES: C[C@]1(O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]2C(OC(Cc3ccc(C(=O)O)cc3)(C(=O)O)C(=O)O)[C@@]21O
• InChI: InChI=1S/C22H20ClN5O10/c1-20(35)16(28-7-25-10-13(24)26-19(23)27-14(10)28)37-11-12(22(11,20)36)38-21(17(31)32,18(33)34)6-8-2-4-9(5-3-8)15(29)30/h2-5,7,11-12,16,35-36H,6H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,24,26,27)/t11-,12?,16-,20+,22+/m1/s1
• InChIKey: NVUFFDPKKXXSIU-SHFUJAJQSA-N
• XLogP: -0.31
• TPSA: 240.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.88
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	6
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-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?

The IUPAC name of 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid (CID 135197334) is 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid.

What is the SMILES notation for 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?

The canonical SMILES for 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid is C[C@]1(O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]2C(OC(Cc3ccc(C(=O)O)cc3)(C(=O)O)C(=O)O)[C@@]21O.

What is the InChIKey of 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?

The InChIKey is NVUFFDPKKXXSIU-SHFUJAJQSA-N. The full InChI is InChI=1S/C22H20ClN5O10/c1-20(35)16(28-7-25-10-13(24)26-19(23)27-14(10)28)37-11-12(22(11,20)36)38-21(17(31)32,18(33)34)6-8-2-4-9(5-3-8)15(29)30/h2-5,7,11-12,16,35-36H,6H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,24,26,27)/t11-,12?,16-,20+,22+/m1/s1.

What are the key properties of 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid?

2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid has a molecular weight of 549.88 g/mol, XLogP of -0.31, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 135197334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).