5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid

C21H25N7O6 — CID 69287634

About 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid

5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid (PubChem CID 69287634) has the molecular formula C21H25N7O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid
• PubChem CID: 69287634
• Molecular Formula: C21H25N7O6
• Molecular Weight: 471.47 g/mol
• Exact Mass: 471.19
• IUPAC Name: 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cn[nH]c1-c1nc(NC2CC3CCC2C3)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C21H25N7O6/c29-6-12-15(30)16(31)20(34-12)28-7-22-14-18(24-11-4-8-1-2-9(11)3-8)25-17(26-19(14)28)13-10(21(32)33)5-23-27-13/h5,7-9,11-12,15-16,20,29-31H,1-4,6H2,(H,23,27)(H,32,33)(H,24,25,26)/t8?,9?,11?,12-,15-,16-,20?/m1/s1
• InChIKey: GFKQHXSACDDLDV-JROUQALXSA-N
• XLogP: 0.13
• TPSA: 191.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid?

The IUPAC name of 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid (CID 69287634) is 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid?

The canonical SMILES for 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1-c1nc(NC2CC3CCC2C3)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid?

The InChIKey is GFKQHXSACDDLDV-JROUQALXSA-N. The full InChI is InChI=1S/C21H25N7O6/c29-6-12-15(30)16(31)20(34-12)28-7-22-14-18(24-11-4-8-1-2-9(11)3-8)25-17(26-19(14)28)13-10(21(32)33)5-23-27-13/h5,7-9,11-12,15-16,20,29-31H,1-4,6H2,(H,23,27)(H,32,33)(H,24,25,26)/t8?,9?,11?,12-,15-,16-,20?/m1/s1.

What are the key properties of 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid?

5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 471.47 g/mol, XLogP of 0.13, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 69287634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).