(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid

C23H28N8O7 — CID 165395356

About (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid (PubChem CID 165395356) has the molecular formula C23H28N8O7 and a molecular weight of 528.53 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid
• PubChem CID: 165395356
• Molecular Formula: C23H28N8O7
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.21
• IUPAC Name: (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccc([N+](=O)[O-])cc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H28N8O7/c24-15(23(34)35)7-9-29(8-1-2-13-3-5-14(6-4-13)31(36)37)10-16-18(32)19(33)22(38-16)30-12-28-17-20(25)26-11-27-21(17)30/h1-6,11-12,15-16,18-19,22,32-33H,7-10,24H2,(H,34,35)(H2,25,26,27)/b2-1+/t15-,16+,18+,19+,22+/m0/s1
• InChIKey: VKRSQXOYWWCWLU-SUIOFXLQSA-N
• XLogP: -0.25
• TPSA: 229.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid (CID 165395356) is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccc([N+](=O)[O-])cc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid?

The InChIKey is VKRSQXOYWWCWLU-SUIOFXLQSA-N. The full InChI is InChI=1S/C23H28N8O7/c24-15(23(34)35)7-9-29(8-1-2-13-3-5-14(6-4-13)31(36)37)10-16-18(32)19(33)22(38-16)30-12-28-17-20(25)26-11-27-21(17)30/h1-6,11-12,15-16,18-19,22,32-33H,7-10,24H2,(H,34,35)(H2,25,26,27)/b2-1+/t15-,16+,18+,19+,22+/m0/s1.

What are the key properties of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid?

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid has a molecular weight of 528.53 g/mol, XLogP of -0.25, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid is sourced from PubChem (CID 165395356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).