2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate

C22H23N7O8 — CID 102337556

About 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate

2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate (PubChem CID 102337556) has the molecular formula C22H23N7O8 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate
• PubChem CID: 102337556
• Molecular Formula: C22H23N7O8
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate
• SMILES: N#CCCOC(=O)Nc1nc(CCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C22H23N7O8/c23-8-1-9-36-22(33)27-21-25-14(7-4-12-2-5-13(6-3-12)29(34)35)16-19(26-21)28(11-24-16)20-18(32)17(31)15(10-30)37-20/h2-3,5-6,11,15,17-18,20,30-32H,1,4,7,9-10H2,(H,25,26,27,33)/t15-,17-,18-,20-/m1/s1
• InChIKey: PUKSJWIBMVGTJD-DLVXIWMQSA-N
• XLogP: 0.59
• TPSA: 218.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate?

The IUPAC name of 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate (CID 102337556) is 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate.

What is the SMILES notation for 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate?

The canonical SMILES for 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate is N#CCCOC(=O)Nc1nc(CCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate?

The InChIKey is PUKSJWIBMVGTJD-DLVXIWMQSA-N. The full InChI is InChI=1S/C22H23N7O8/c23-8-1-9-36-22(33)27-21-25-14(7-4-12-2-5-13(6-3-12)29(34)35)16-19(26-21)28(11-24-16)20-18(32)17(31)15(10-30)37-20/h2-3,5-6,11,15,17-18,20,30-32H,1,4,7,9-10H2,(H,25,26,27,33)/t15-,17-,18-,20-/m1/s1.

What are the key properties of 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate?

2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate has a molecular weight of 513.47 g/mol, XLogP of 0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate is sourced from PubChem (CID 102337556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).