3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide

C23H30N8O5 — CID 155535125

About 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide

3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide (PubChem CID 155535125) has the molecular formula C23H30N8O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide
• PubChem CID: 155535125
• Molecular Formula: C23H30N8O5
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.23
• IUPAC Name: 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide
• SMILES: NC(=O)CCCCN(Cc1cccc(C(N)=O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H30N8O5/c24-16(32)6-1-2-7-30(9-13-4-3-5-14(8-13)21(26)35)10-15-18(33)19(34)23(36-15)31-12-29-17-20(25)27-11-28-22(17)31/h3-5,8,11-12,15,18-19,23,33-34H,1-2,6-7,9-10H2,(H2,24,32)(H2,26,35)(H2,25,27,28)/t15-,18-,19-,23-/m1/s1
• InChIKey: PVUVRTPQYDNGFS-VZKMNXCRSA-N
• XLogP: -0.72
• TPSA: 208.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide?

The IUPAC name of 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide (CID 155535125) is 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide.

What is the SMILES notation for 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide?

The canonical SMILES for 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide is NC(=O)CCCCN(Cc1cccc(C(N)=O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide?

The InChIKey is PVUVRTPQYDNGFS-VZKMNXCRSA-N. The full InChI is InChI=1S/C23H30N8O5/c24-16(32)6-1-2-7-30(9-13-4-3-5-14(8-13)21(26)35)10-15-18(33)19(34)23(36-15)31-12-29-17-20(25)27-11-28-22(17)31/h3-5,8,11-12,15,18-19,23,33-34H,1-2,6-7,9-10H2,(H2,24,32)(H2,26,35)(H2,25,27,28)/t15-,18-,19-,23-/m1/s1.

What are the key properties of 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide?

3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide has a molecular weight of 498.54 g/mol, XLogP of -0.72, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide is sourced from PubChem (CID 155535125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).