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

C15H16ClN5O10 — CID 167283806

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

2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid (PubChem CID 167283806) has the molecular formula C15H16ClN5O10 and a molecular weight of 461.77 g/mol. Its IUPAC name is 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid
• PubChem CID: 167283806
• Molecular Formula: C15H16ClN5O10
• Molecular Weight: 461.77 g/mol
• Exact Mass: 461.06
• IUPAC Name: 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(CC(O)O)(C(=O)O)C(=O)O)[C@]2(O)[C@H]1O
• InChI: InChI=1S/C15H16ClN5O10/c16-13-19-8(17)4-9(20-13)21(2-18-4)10-5(24)15(29)6(30-10)7(15)31-14(11(25)26,12(27)28)1-3(22)23/h2-3,5-7,10,22-24,29H,1H2,(H,25,26)(H,27,28)(H2,17,19,20)/t5-,6+,7?,10+,15-/m0/s1
• InChIKey: XSHMLXMIXYMQBJ-HMQYSHEYSA-N
• XLogP: -2.94
• TPSA: 243.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	461.77
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid?

The IUPAC name of 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid (CID 167283806) is 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid.

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

The canonical SMILES for 2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(CC(O)O)(C(=O)O)C(=O)O)[C@]2(O)[C@H]1O.

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

The InChIKey is XSHMLXMIXYMQBJ-HMQYSHEYSA-N. The full InChI is InChI=1S/C15H16ClN5O10/c16-13-19-8(17)4-9(20-13)21(2-18-4)10-5(24)15(29)6(30-10)7(15)31-14(11(25)26,12(27)28)1-3(22)23/h2-3,5-7,10,22-24,29H,1H2,(H,25,26)(H,27,28)(H2,17,19,20)/t5-,6+,7?,10+,15-/m0/s1.

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

2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid has a molecular weight of 461.77 g/mol, XLogP of -2.94, 7 rotatable bonds, 7 hydrogen bond donors, and 13 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-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid is sourced from PubChem (CID 167283806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).