9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate

C51H50N6O7 — CID 70861996

About 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 70861996) has the molecular formula C51H50N6O7 and a molecular weight of 859.00 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 70861996
• Molecular Formula: C51H50N6O7
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.37
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
• SMILES: COc1ccc(C(OC[C@@H]2CC[C@H](n3cnc4c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)ncnc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H50N6O7/c1-56(50(59)62-31-44-42-16-9-7-14-40(42)41-15-8-10-17-43(41)44)29-11-18-45(58)55-48-47-49(53-32-52-48)57(33-54-47)46-28-27-39(64-46)30-63-51(34-12-5-4-6-13-34,35-19-23-37(60-2)24-20-35)36-21-25-38(61-3)26-22-36/h4-10,12-17,19-26,32-33,39,44,46H,11,18,27-31H2,1-3H3,(H,52,53,55,58)/t39-,46+/m0/s1
• InChIKey: JAXLDQGXXXZFBD-MWMZBTOCSA-N
• XLogP: 9.13
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.00
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
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 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (CID 70861996) is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate is COc1ccc(C(OC[C@@H]2CC[C@H](n3cnc4c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)ncnc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is JAXLDQGXXXZFBD-MWMZBTOCSA-N. The full InChI is InChI=1S/C51H50N6O7/c1-56(50(59)62-31-44-42-16-9-7-14-40(42)41-15-8-10-17-43(41)44)29-11-18-45(58)55-48-47-49(53-32-52-48)57(33-54-47)46-28-27-39(64-46)30-63-51(34-12-5-4-6-13-34,35-19-23-37(60-2)24-20-35)36-21-25-38(61-3)26-22-36/h4-10,12-17,19-26,32-33,39,44,46H,11,18,27-31H2,1-3H3,(H,52,53,55,58)/t39-,46+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 859.00 g/mol, XLogP of 9.13, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 70861996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).