2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid

C24H31N7O8 — CID 87691561

About 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid

2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid (PubChem CID 87691561) has the molecular formula C24H31N7O8 and a molecular weight of 545.55 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid
• PubChem CID: 87691561
• Molecular Formula: C24H31N7O8
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid
• SMILES: CCON(C(=O)OC(C(=O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)N(CC)CCc1ccccc1
• InChI: InChI=1S/C24H31N7O8/c1-3-29(11-10-14-8-6-5-7-9-14)31(37-4-2)24(36)39-19(23(34)35)18-16(32)17(33)22(38-18)30-13-28-15-20(25)26-12-27-21(15)30/h5-9,12-13,16-19,22,32-33H,3-4,10-11H2,1-2H3,(H,34,35)(H2,25,26,27)/t16-,17+,18-,19?,22+/m0/s1
• InChIKey: CBRMTRROLGHZFO-YMKPUTNUSA-N
• XLogP: 0.35
• TPSA: 198.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid?

The IUPAC name of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid (CID 87691561) is 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid.

What is the SMILES notation for 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid?

The canonical SMILES for 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid is CCON(C(=O)OC(C(=O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)N(CC)CCc1ccccc1.

What is the InChIKey of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid?

The InChIKey is CBRMTRROLGHZFO-YMKPUTNUSA-N. The full InChI is InChI=1S/C24H31N7O8/c1-3-29(11-10-14-8-6-5-7-9-14)31(37-4-2)24(36)39-19(23(34)35)18-16(32)17(33)22(38-18)30-13-28-15-20(25)26-12-27-21(15)30/h5-9,12-13,16-19,22,32-33H,3-4,10-11H2,1-2H3,(H,34,35)(H2,25,26,27)/t16-,17+,18-,19?,22+/m0/s1.

What are the key properties of 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid?

2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid has a molecular weight of 545.55 g/mol, XLogP of 0.35, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid is sourced from PubChem (CID 87691561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).