6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid

C23H24N8O7 — CID 68850734

About 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid

6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 68850734) has the molecular formula C23H24N8O7 and a molecular weight of 524.49 g/mol. Its IUPAC name is 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
• PubChem CID: 68850734
• Molecular Formula: C23H24N8O7
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.18
• IUPAC Name: 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(-c2cnn(-c3nc(N[C@@H]4CCOC4)c4ncn(C5OC(CO)C(O)C5O)c4n3)c2)nc1
• InChI: InChI=1S/C23H24N8O7/c32-8-15-17(33)18(34)21(38-15)30-10-25-16-19(27-13-3-4-37-9-13)28-23(29-20(16)30)31-7-12(6-26-31)14-2-1-11(5-24-14)22(35)36/h1-2,5-7,10,13,15,17-18,21,32-34H,3-4,8-9H2,(H,35,36)(H,27,28,29)/t13-,15?,17?,18?,21?/m1/s1
• InChIKey: YSGVFSDDBDCYFP-NDTDQGAOSA-N
• XLogP: -0.42
• TPSA: 202.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid (CID 68850734) is 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2cnn(-c3nc(N[C@@H]4CCOC4)c4ncn(C5OC(CO)C(O)C5O)c4n3)c2)nc1.

What is the InChIKey of 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid?

The InChIKey is YSGVFSDDBDCYFP-NDTDQGAOSA-N. The full InChI is InChI=1S/C23H24N8O7/c32-8-15-17(33)18(34)21(38-15)30-10-25-16-19(27-13-3-4-37-9-13)28-23(29-20(16)30)31-7-12(6-26-31)14-2-1-11(5-24-14)22(35)36/h1-2,5-7,10,13,15,17-18,21,32-34H,3-4,8-9H2,(H,35,36)(H,27,28,29)/t13-,15?,17?,18?,21?/m1/s1.

What are the key properties of 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid?

6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 524.49 g/mol, XLogP of -0.42, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68850734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).