(1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol

C23H26ClN7O4 — CID 59496968

About (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol (PubChem CID 59496968) has the molecular formula C23H26ClN7O4 and a molecular weight of 499.96 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol
• PubChem CID: 59496968
• Molecular Formula: C23H26ClN7O4
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.17
• IUPAC Name: (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol
• SMILES: OCC1=NC([C@H]2C[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(Cl)nc43)[C@H](O)[C@@H]2O)N=C1
• InChI: InChI=1S/C23H26ClN7O4/c24-23-29-21(27-13(9-32)6-12-4-2-1-3-5-12)17-22(30-23)31(11-26-17)16-7-15(18(34)19(16)35)20-25-8-14(10-33)28-20/h1-5,8,11,13,15-16,18-20,32-35H,6-7,9-10H2,(H,27,29,30)/t13-,15-,16+,18+,19-,20?/m0/s1
• InChIKey: CQMGZGZKZRZVOQ-SIXHDRIMSA-N
• XLogP: 0.62
• TPSA: 161.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol (CID 59496968) is (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol is OCC1=NC([C@H]2C[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(Cl)nc43)[C@H](O)[C@@H]2O)N=C1.

What is the InChIKey of (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol?

The InChIKey is CQMGZGZKZRZVOQ-SIXHDRIMSA-N. The full InChI is InChI=1S/C23H26ClN7O4/c24-23-29-21(27-13(9-32)6-12-4-2-1-3-5-12)17-22(30-23)31(11-26-17)16-7-15(18(34)19(16)35)20-25-8-14(10-33)28-20/h1-5,8,11,13,15-16,18-20,32-35H,6-7,9-10H2,(H,27,29,30)/t13-,15-,16+,18+,19-,20?/m0/s1.

What are the key properties of (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol has a molecular weight of 499.96 g/mol, XLogP of 0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 59496968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).