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

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

[2-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate (PubChem CID 25225619) has the molecular formula C70H76N9O13P and a molecular weight of 1282.40 g/mol. Its IUPAC name is [2-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
PubChem CID	25225619
Molecular Formula	C70H76N9O13P
Molecular Weight	1282.40 g/mol
Exact Mass	1281.53
IUPAC Name	[2-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
SMILES	COc1ccc(C(OCO[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CNC(=O)COC(=O)CCCN(C)C(=O)OCC6c7ccccc7-c7ccccc76)cc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI	InChI=1S/C70H76N9O13P/c1-46(2)79(47(3)4)93(90-38-16-36-71)92-60-39-62(91-68(60)88-45-89-70(50-17-9-8-10-18-50,51-28-32-53(84-6)33-29-51)52-30-34-54(85-7)35-31-52)78-44-75-64-65(73-43-74-66(64)78)76-67(82)49-26-24-48(25-27-49)40-72-61(80)42-86-63(81)23-15-37-77(5)69(83)87-41-59-57-21-13-11-19-55(57)56-20-12-14-22-58(56)59/h8-14,17-22,24-35,43-44,46-47,59-60,62,68H,15-16,23,37-42,45H2,1-7H3,(H,72,80)(H,73,74,76,82)/t60-,62+,68-,93?/m0/s1
InChIKey	IPKSQFVJTIACBE-XPMWBERWSA-N
XLogP	11.81
TPSA	249.28 Å²
H-Bond Donors	2
H-Bond Acceptors	19
Rotatable Bonds	30
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.40
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate (CID 25225619) is [2-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate is COc1ccc(C(OCO[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CNC(=O)COC(=O)CCCN(C)C(=O)OCC6c7ccccc7-c7ccccc76)cc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is IPKSQFVJTIACBE-XPMWBERWSA-N. The full InChI is InChI=1S/C70H76N9O13P/c1-46(2)79(47(3)4)93(90-38-16-36-71)92-60-39-62(91-68(60)88-45-89-70(50-17-9-8-10-18-50,51-28-32-53(84-6)33-29-51)52-30-34-54(85-7)35-31-52)78-44-75-64-65(73-43-74-66(64)78)76-67(82)49-26-24-48(25-27-49)40-72-61(80)42-86-63(81)23-15-37-77(5)69(83)87-41-59-57-21-13-11-19-55(57)56-20-12-14-22-58(56)59/h8-14,17-22,24-35,43-44,46-47,59-60,62,68H,15-16,23,37-42,45H2,1-7H3,(H,72,80)(H,73,74,76,82)/t60-,62+,68-,93?/m0/s1.

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

Where does this data come from?

All data for [2-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate is sourced from PubChem (CID 25225619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).