[2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate

C70H79N8O12P — CID 59439014

About [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate

[2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate (PubChem CID 59439014) has the molecular formula C70H79N8O12P and a molecular weight of 1255.42 g/mol. Its IUPAC name is [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate.

Molecular Properties

• Compound Name: [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
• PubChem CID: 59439014
• Molecular Formula: C70H79N8O12P
• Molecular Weight: 1255.42 g/mol
• Exact Mass: 1254.56
• IUPAC Name: [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
• SMILES: CCCOP(OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)COC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C70H79N8O12P/c1-9-38-88-91(78(46(2)3)47(4)5)90-60-39-63(89-61(60)42-87-70(50-18-11-10-12-19-50,51-29-33-53(83-7)34-30-51)52-31-35-54(84-8)36-32-52)77-45-74-65-66(72-44-73-67(65)77)75-68(81)49-27-25-48(26-28-49)40-71-62(79)43-85-64(80)24-17-37-76(6)69(82)86-41-59-57-22-15-13-20-55(57)56-21-14-16-23-58(56)59/h10-16,18-23,25-36,44-47,59-61,63H,9,17,24,37-43H2,1-8H3,(H,71,79)(H,72,73,75,81)/t60?,61-,63-,91?/m1/s1
• InChIKey: YMZFLIDUPFVPBO-PRJCERSHSA-N
• XLogP: 12.37
• TPSA: 216.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.42
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?

The IUPAC name of [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate (CID 59439014) is [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate.

What is the SMILES notation for [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?

The canonical SMILES for [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate is CCCOP(OC1C[C@H](n2cnc3c(NC(=O)c4ccc(CNC(=O)COC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)cc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.

What is the InChIKey of [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?

The InChIKey is YMZFLIDUPFVPBO-PRJCERSHSA-N. The full InChI is InChI=1S/C70H79N8O12P/c1-9-38-88-91(78(46(2)3)47(4)5)90-60-39-63(89-61(60)42-87-70(50-18-11-10-12-19-50,51-29-33-53(83-7)34-30-51)52-31-35-54(84-8)36-32-52)77-45-74-65-66(72-44-73-67(65)77)75-68(81)49-27-25-48(26-28-49)40-71-62(79)43-85-64(80)24-17-37-76(6)69(82)86-41-59-57-22-15-13-20-55(57)56-21-14-16-23-58(56)59/h10-16,18-23,25-36,44-47,59-61,63H,9,17,24,37-43H2,1-8H3,(H,71,79)(H,72,73,75,81)/t60?,61-,63-,91?/m1/s1.

What are the key properties of [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate?

[2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate has a molecular weight of 1255.42 g/mol, XLogP of 12.37, 29 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate is sourced from PubChem (CID 59439014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).