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

C25H27N7O8 — CID 24872774

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

(4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 24872774) has the molecular formula C25H27N7O8 and a molecular weight of 553.53 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 24872774
• Molecular Formula: C25H27N7O8
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.19
• IUPAC Name: (4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: Nc1nc(C#CCC2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)nc2c1ncn2C1OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H27N7O8/c26-22-19-23(31(13-27-19)24-21(35)20(34)17(12-33)40-24)29-18(28-22)3-1-2-14-8-10-30(11-9-14)25(36)39-16-6-4-15(5-7-16)32(37)38/h4-7,13-14,17,20-21,24,33-35H,2,8-12H2,(H2,26,28,29)/t17?,20-,21-,24?/m0/s1
• InChIKey: FRCLFHUVLOFHNL-UWUROIARSA-N
• XLogP: 0.58
• TPSA: 212.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	0.58
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) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 24872774) is (4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-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) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is Nc1nc(C#CCC2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)nc2c1ncn2C1OC(CO)[C@H](O)[C@@H]1O.

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

The InChIKey is FRCLFHUVLOFHNL-UWUROIARSA-N. The full InChI is InChI=1S/C25H27N7O8/c26-22-19-23(31(13-27-19)24-21(35)20(34)17(12-33)40-24)29-18(28-22)3-1-2-14-8-10-30(11-9-14)25(36)39-16-6-4-15(5-7-16)32(37)38/h4-7,13-14,17,20-21,24,33-35H,2,8-12H2,(H2,26,28,29)/t17?,20-,21-,24?/m0/s1.

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

(4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 553.53 g/mol, XLogP of 0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 24872774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).