(4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C26H29N7O8 — CID 25096084

About (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

(4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 25096084) has the molecular formula C26H29N7O8 and a molecular weight of 567.56 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 25096084
• Molecular Formula: C26H29N7O8
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.21
• IUPAC Name: (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: Nc1nc(C#CCC2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C26H29N7O8/c27-23-20-24(32(14-28-20)25-22(36)21(35)18(12-34)41-25)30-19(29-23)3-1-2-15-8-10-31(11-9-15)26(37)40-13-16-4-6-17(7-5-16)33(38)39/h4-7,14-15,18,21-22,25,34-36H,2,8-13H2,(H2,27,29,30)/t18-,21-,22-,25-/m1/s1
• InChIKey: OFTORIBAXSTKLL-PXOHRUDZSA-N
• XLogP: 0.72
• TPSA: 212.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 25096084) is (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is Nc1nc(C#CCC2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The InChIKey is OFTORIBAXSTKLL-PXOHRUDZSA-N. The full InChI is InChI=1S/C26H29N7O8/c27-23-20-24(32(14-28-20)25-22(36)21(35)18(12-34)41-25)30-19(29-23)3-1-2-15-8-10-31(11-9-15)26(37)40-13-16-4-6-17(7-5-16)33(38)39/h4-7,14-15,18,21-22,25,34-36H,2,8-13H2,(H2,27,29,30)/t18-,21-,22-,25-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

(4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 567.56 g/mol, XLogP of 0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 25096084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).