N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C39H46N6O7 — CID 155681077

About N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 155681077) has the molecular formula C39H46N6O7 and a molecular weight of 710.83 g/mol. Its IUPAC name is N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 155681077
• Molecular Formula: C39H46N6O7
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.34
• IUPAC Name: N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@@]2(CO)CN(C(C)C)C[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H46N6O7/c1-25(2)35(47)42-37-41-34-33(36(48)43-37)40-24-45(34)32-20-44(26(3)4)21-38(22-46,52-32)23-51-39(27-10-8-7-9-11-27,28-12-16-30(49-5)17-13-28)29-14-18-31(50-6)19-15-29/h7-19,24-26,32,46H,20-23H2,1-6H3,(H2,41,42,43,47,48)/t32-,38+/m1/s1
• InChIKey: PZIGTDYLHPDPGZ-VZWFPNHASA-N
• XLogP: 4.71
• TPSA: 153.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 155681077) is N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COc1ccc(C(OC[C@@]2(CO)CN(C(C)C)C[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is PZIGTDYLHPDPGZ-VZWFPNHASA-N. The full InChI is InChI=1S/C39H46N6O7/c1-25(2)35(47)42-37-41-34-33(36(48)43-37)40-24-45(34)32-20-44(26(3)4)21-38(22-46,52-32)23-51-39(27-10-8-7-9-11-27,28-12-16-30(49-5)17-13-28)29-14-18-31(50-6)19-15-29/h7-19,24-26,32,46H,20-23H2,1-6H3,(H2,41,42,43,47,48)/t32-,38+/m1/s1.

What are the key properties of N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 710.83 g/mol, XLogP of 4.71, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 155681077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).