(3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H21N7O4 — CID 59408595

About (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59408595) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 59408595
• Molecular Formula: C20H21N7O4
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.17
• IUPAC Name: (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2C1O[C@H](CO)C(O)[C@H]1O
• InChI: InChI=1S/C20H21N7O4/c21-17-14-19(27(10-22-14)20-16(30)15(29)13(9-28)31-20)25-18(24-17)12-6-23-26(8-12)7-11-4-2-1-3-5-11/h1-6,8,10,13,15-16,20,28-30H,7,9H2,(H2,21,24,25)/t13-,15?,16-,20?/m1/s1
• InChIKey: AMAIHVYPJNVOIU-QCGWZAEESA-N
• XLogP: -0.07
• TPSA: 157.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 59408595) is (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2C1O[C@H](CO)C(O)[C@H]1O.

What is the InChIKey of (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is AMAIHVYPJNVOIU-QCGWZAEESA-N. The full InChI is InChI=1S/C20H21N7O4/c21-17-14-19(27(10-22-14)20-16(30)15(29)13(9-28)31-20)25-18(24-17)12-6-23-26(8-12)7-11-4-2-1-3-5-11/h1-6,8,10,13,15-16,20,28-30H,7,9H2,(H2,21,24,25)/t13-,15?,16-,20?/m1/s1.

What are the key properties of (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 423.43 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59408595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).