N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide

C19H21N7O9 — CID 10553118

About N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide

N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide (PubChem CID 10553118) has the molecular formula C19H21N7O9 and a molecular weight of 491.42 g/mol. Its IUPAC name is N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide
• PubChem CID: 10553118
• Molecular Formula: C19H21N7O9
• Molecular Weight: 491.42 g/mol
• Exact Mass: 491.14
• IUPAC Name: N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCCNC(=O)c2cc([N+](=O)[O-])cc(O)c2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H21N7O9/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(35-19)5-34-2-1-21-18(31)9-3-8(26(32)33)4-10(27)13(9)28/h3-4,6-7,11,14-15,19,27-30H,1-2,5H2,(H,21,31)(H2,20,22,23)/t11-,14-,15-,19-/m1/s1
• InChIKey: XZTMLDCQALOCQY-FXRKXCAFSA-N
• XLogP: -1.21
• TPSA: 241.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide?

The IUPAC name of N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide (CID 10553118) is N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide.

What is the SMILES notation for N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide?

The canonical SMILES for N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCCNC(=O)c2cc([N+](=O)[O-])cc(O)c2O)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide?

The InChIKey is XZTMLDCQALOCQY-FXRKXCAFSA-N. The full InChI is InChI=1S/C19H21N7O9/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(35-19)5-34-2-1-21-18(31)9-3-8(26(32)33)4-10(27)13(9)28/h3-4,6-7,11,14-15,19,27-30H,1-2,5H2,(H,21,31)(H2,20,22,23)/t11-,14-,15-,19-/m1/s1.

What are the key properties of N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide?

N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide has a molecular weight of 491.42 g/mol, XLogP of -1.21, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]ethyl]-2,3-dihydroxy-5-nitrobenzamide is sourced from PubChem (CID 10553118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).