2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide

C23H31N7O4 — CID 56672525

About 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide

2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 56672525) has the molecular formula C23H31N7O4 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 56672525
• Molecular Formula: C23H31N7O4
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.24
• IUPAC Name: 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(CC(N)C(=O)N[C@@H]2[C@@H](CO)C[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1
• InChI: InChI=1S/C23H31N7O4/c1-29(2)21-19-22(26-11-25-21)30(12-27-19)17-9-14(10-31)18(20(17)32)28-23(33)16(24)8-13-4-6-15(34-3)7-5-13/h4-7,11-12,14,16-18,20,31-32H,8-10,24H2,1-3H3,(H,28,33)/t14-,16?,17-,18-,20+/m1/s1
• InChIKey: KABZPFHZISKOAR-SIRDIMBLSA-N
• XLogP: -0.13
• TPSA: 151.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide?

The IUPAC name of 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide (CID 56672525) is 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CC(N)C(=O)N[C@@H]2[C@@H](CO)C[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1.

What is the InChIKey of 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide?

The InChIKey is KABZPFHZISKOAR-SIRDIMBLSA-N. The full InChI is InChI=1S/C23H31N7O4/c1-29(2)21-19-22(26-11-25-21)30(12-27-19)17-9-14(10-31)18(20(17)32)28-23(33)16(24)8-13-4-6-15(34-3)7-5-13/h4-7,11-12,14,16-18,20,31-32H,8-10,24H2,1-3H3,(H,28,33)/t14-,16?,17-,18-,20+/m1/s1.

What are the key properties of 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide?

2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 469.55 g/mol, XLogP of -0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 56672525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).