(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol

C22H26N8O3 — CID 46230150

About (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol (PubChem CID 46230150) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol
• PubChem CID: 46230150
• Molecular Formula: C22H26N8O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.21
• IUPAC Name: (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol
• SMILES: Nc1nc(N[C@H](CO)Cc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](n2cccn2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H26N8O3/c23-20-17-21(28-22(27-20)26-14(11-31)9-13-5-2-1-3-6-13)29(12-24-17)15-10-16(19(33)18(15)32)30-8-4-7-25-30/h1-8,12,14-16,18-19,31-33H,9-11H2,(H3,23,26,27,28)/t14-,15+,16-,18-,19+/m0/s1
• InChIKey: MDZKPLSGDDFSOX-JZFYCYHFSA-N
• XLogP: 0.53
• TPSA: 160.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol (CID 46230150) is (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol is Nc1nc(N[C@H](CO)Cc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](n2cccn2)[C@@H](O)[C@H]1O.

What is the InChIKey of (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol?

The InChIKey is MDZKPLSGDDFSOX-JZFYCYHFSA-N. The full InChI is InChI=1S/C22H26N8O3/c23-20-17-21(28-22(27-20)26-14(11-31)9-13-5-2-1-3-6-13)29(12-24-17)15-10-16(19(33)18(15)32)30-8-4-7-25-30/h1-8,12,14-16,18-19,31-33H,9-11H2,(H3,23,26,27,28)/t14-,15+,16-,18-,19+/m0/s1.

What are the key properties of (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol?

(1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol has a molecular weight of 450.50 g/mol, XLogP of 0.53, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5S)-3-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-pyrazol-1-ylcyclopentane-1,2-diol is sourced from PubChem (CID 46230150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).