9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate

C51H50N6O9 — CID 136608996

About 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 136608996) has the molecular formula C51H50N6O9 and a molecular weight of 890.99 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 136608996
• Molecular Formula: C51H50N6O9
• Molecular Weight: 890.99 g/mol
• Exact Mass: 890.36
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H50N6O9/c1-56(50(61)64-29-41-39-16-9-7-14-37(39)38-15-8-10-17-40(38)41)27-11-18-44(59)53-49-54-47-46(48(60)55-49)52-31-57(47)45-28-42(58)43(66-45)30-65-51(32-12-5-4-6-13-32,33-19-23-35(62-2)24-20-33)34-21-25-36(63-3)26-22-34/h4-10,12-17,19-26,31,41-43,45,58H,11,18,27-30H2,1-3H3,(H2,53,54,55,59,60)/t42?,43-,45-/m1/s1
• InChIKey: VAJACHMLHCBMFO-QMJJUYHLSA-N
• XLogP: 7.39
• TPSA: 179.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.99
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate (CID 136608996) is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is VAJACHMLHCBMFO-QMJJUYHLSA-N. The full InChI is InChI=1S/C51H50N6O9/c1-56(50(61)64-29-41-39-16-9-7-14-37(39)38-15-8-10-17-40(38)41)27-11-18-44(59)53-49-54-47-46(48(60)55-49)52-31-57(47)45-28-42(58)43(66-45)30-65-51(32-12-5-4-6-13-32,33-19-23-35(62-2)24-20-33)34-21-25-36(63-3)26-22-34/h4-10,12-17,19-26,31,41-43,45,58H,11,18,27-30H2,1-3H3,(H2,53,54,55,59,60)/t42?,43-,45-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 890.99 g/mol, XLogP of 7.39, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 136608996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).