N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide

C39H44N6O7 — CID 148573281

About N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide

N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide (PubChem CID 148573281) has the molecular formula C39H44N6O7 and a molecular weight of 708.82 g/mol. Its IUPAC name is N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide.

Molecular Properties

• Compound Name: N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide
• PubChem CID: 148573281
• Molecular Formula: C39H44N6O7
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.33
• IUPAC Name: N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide
• SMILES: CCNC(=O)CCCCC(=O)Nc1nc2c(ncn2[C@H]2CC[C@@H](COC(c3ccccc3)(c3ccc(CO)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]1
• InChI: InChI=1S/C39H44N6O7/c1-3-40-32(47)11-7-8-12-33(48)42-38-43-36-35(37(49)44-38)41-25-45(36)34-22-21-31(52-34)24-51-39(27-9-5-4-6-10-27,28-15-13-26(23-46)14-16-28)29-17-19-30(50-2)20-18-29/h4-6,9-10,13-20,25,31,34,46H,3,7-8,11-12,21-24H2,1-2H3,(H,40,47)(H2,42,43,44,48,49)/t31-,34+,39?/m0/s1
• InChIKey: MXHIVLYEQZFGMX-GNKAQVQWSA-N
• XLogP: 4.94
• TPSA: 169.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.82
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide?

The IUPAC name of N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide (CID 148573281) is N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide.

What is the SMILES notation for N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide?

The canonical SMILES for N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide is CCNC(=O)CCCCC(=O)Nc1nc2c(ncn2[C@H]2CC[C@@H](COC(c3ccccc3)(c3ccc(CO)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]1.

What is the InChIKey of N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide?

The InChIKey is MXHIVLYEQZFGMX-GNKAQVQWSA-N. The full InChI is InChI=1S/C39H44N6O7/c1-3-40-32(47)11-7-8-12-33(48)42-38-43-36-35(37(49)44-38)41-25-45(36)34-22-21-31(52-34)24-51-39(27-9-5-4-6-10-27,28-15-13-26(23-46)14-16-28)29-17-19-30(50-2)20-18-29/h4-6,9-10,13-20,25,31,34,46H,3,7-8,11-12,21-24H2,1-2H3,(H,40,47)(H2,42,43,44,48,49)/t31-,34+,39?/m0/s1.

What are the key properties of N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide?

N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide has a molecular weight of 708.82 g/mol, XLogP of 4.94, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide is sourced from PubChem (CID 148573281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).