N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide

C26H34N7O4P — CID 130245060

About N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 130245060) has the molecular formula C26H34N7O4P and a molecular weight of 539.58 g/mol. Its IUPAC name is N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 130245060
• Molecular Formula: C26H34N7O4P
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
• InChI: InChI=1S/C26H34N7O4P/c1-18(2)33(19(3)4)38(35-14-8-13-27)36-15-21-11-12-22(37-21)32-17-30-23-24(28-16-29-25(23)32)31-26(34)20-9-6-5-7-10-20/h5-7,9-10,16-19,21-22H,8,11-12,14-15H2,1-4H3,(H,28,29,31,34)/t21-,22+,38?/m0/s1
• InChIKey: UQWIKIQUUPAEDQ-ZHJGYOKLSA-N
• XLogP: 5.05
• TPSA: 127.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide (CID 130245060) is N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide is CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1CC[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1.

What is the InChIKey of N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is UQWIKIQUUPAEDQ-ZHJGYOKLSA-N. The full InChI is InChI=1S/C26H34N7O4P/c1-18(2)33(19(3)4)38(35-14-8-13-27)36-15-21-11-12-22(37-21)32-17-30-23-24(28-16-29-25(23)32)31-26(34)20-9-6-5-7-10-20/h5-7,9-10,16-19,21-22H,8,11-12,14-15H2,1-4H3,(H,28,29,31,34)/t21-,22+,38?/m0/s1.

What are the key properties of N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 539.58 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 130245060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).