1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one

C24H27N7O4 — CID 46230194

About 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one

1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one (PubChem CID 46230194) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one
• PubChem CID: 46230194
• Molecular Formula: C24H27N7O4
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.21
• IUPAC Name: 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one
• SMILES: Nc1nc(N[C@H](CO)Cc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](n2ccccc2=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C24H27N7O4/c25-22-19-23(29-24(28-22)27-15(12-32)10-14-6-2-1-3-7-14)31(13-26-19)17-11-16(20(34)21(17)35)30-9-5-4-8-18(30)33/h1-9,13,15-17,20-21,32,34-35H,10-12H2,(H3,25,27,28,29)/t15-,16-,17+,20+,21-/m0/s1
• InChIKey: LDUYRLUTKUIVAA-YVXJGENVSA-N
• XLogP: 0.49
• TPSA: 164.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one?

The IUPAC name of 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one (CID 46230194) is 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one.

What is the SMILES notation for 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one?

The canonical SMILES for 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one is Nc1nc(N[C@H](CO)Cc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](n2ccccc2=O)[C@@H](O)[C@H]1O.

What is the InChIKey of 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one?

The InChIKey is LDUYRLUTKUIVAA-YVXJGENVSA-N. The full InChI is InChI=1S/C24H27N7O4/c25-22-19-23(29-24(28-22)27-15(12-32)10-14-6-2-1-3-7-14)31(13-26-19)17-11-16(20(34)21(17)35)30-9-5-4-8-18(30)33/h1-9,13,15-17,20-21,32,34-35H,10-12H2,(H3,25,27,28,29)/t15-,16-,17+,20+,21-/m0/s1.

What are the key properties of 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one?

1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one has a molecular weight of 477.53 g/mol, XLogP of 0.49, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one is sourced from PubChem (CID 46230194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).