N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide

C49H49F6N6O8P — CID 58361538

IUPACN-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)C(OCOCC(C(F)(F)F)C(F)(F)F)[C@H]2O[P@]2O[C@H](c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C49H49F6N6O8P/c1-30-16-18-34(19-17-30)47(33-13-8-5-9-14-33,35-20-22-36(63-3)23-21-35)66-25-38-42(69-70-61-24-10-15-37(61)41(68-70)32-11-6-4-7-12-32)43(65-29-64-26-39(48(50,51)52)49(53,54)55)46(67-38)60-28-58-40-44(59-31(2)62)56-27-57-45(40)60/h4-9,11-14,16-23,27-28,37-39,41-43,46H,10,15,24-26,29H2,1-3H3,(H,56,57,59,62)/t37-,38+,41+,42-,43?,46+,47?,70-/m0/s1
InChIKeyBBMFOYSHXKFEBA-MVBRLECNSA-N
MW994.93 g/mol
LogP9.96
Rot. Bonds17

About N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide

N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide (PubChem CID 58361538) has the molecular formula C49H49F6N6O8P and a molecular weight of 994.93 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
PubChem CID58361538
Molecular FormulaC49H49F6N6O8P
Molecular Weight994.93 g/mol
Exact Mass994.33
IUPAC NameN-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)C(OCOCC(C(F)(F)F)C(F)(F)F)[C@H]2O[P@]2O[C@H](c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C49H49F6N6O8P/c1-30-16-18-34(19-17-30)47(33-13-8-5-9-14-33,35-20-22-36(63-3)23-21-35)66-25-38-42(69-70-61-24-10-15-37(61)41(68-70)32-11-6-4-7-12-32)43(65-29-64-26-39(48(50,51)52)49(53,54)55)46(67-38)60-28-58-40-44(59-31(2)62)56-27-57-45(40)60/h4-9,11-14,16-23,27-28,37-39,41-43,46H,10,15,24-26,29H2,1-3H3,(H,56,57,59,62)/t37-,38+,41+,42-,43?,46+,47?,70-/m0/s1
InChIKeyBBMFOYSHXKFEBA-MVBRLECNSA-N
XLogP9.96
TPSA140.55 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.93
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

(1R,3R,4R,7S)-3-(6-N-Benzoyladenin-9-yl)-7-(2-cyanoethoxy(diisopropylamino)phosphinoxy)-1-(4,4'-dimethoxytrityloxymethyl)-2,5-dioxabicyclo(2.2.1)heptane
CID 13009021
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 13872235
2'-O-MOE-N6-Benzoyl-Adenosine Phosphoramidite
CID 101234326
Adenosine, 2',3'-dideoxy-N-((4-methoxyphenyl)diphenylmethyl)-5'-O-((4-methoxyphenyl)diphenylmethyl)-2'-(1-pyrrolidinyl)-
CID 451815
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-fluorophosphinothioyl]oxymethyl]-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134977336
6-N-acetyl-5'-O-(4,4'-dimethoxytrityl)-2'-O-(2-cyanoethoxymethyl)adenosine
CID 86630724
3'-F-3'-dA(Bz)-2'-phosphoramidite
CID 15216901
2-OTFM A(Bz) amidite
CID 22941466
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 25030141
N6-Acetyl-2'-O-(2-trifluoromethyl-3,3,3-trifluoropropanoxymethyl)-5'-O-(4,4'-dimethoxytrityl)adenosine
CID 51040483
N-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
CID 58361520
N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
CID 58361533

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
The IUPAC name of N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide (CID 58361538) is N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)C(OCOCC(C(F)(F)F)C(F)(F)F)[C@H]2O[P@]2O[C@H](c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
The InChIKey is BBMFOYSHXKFEBA-MVBRLECNSA-N. The full InChI is InChI=1S/C49H49F6N6O8P/c1-30-16-18-34(19-17-30)47(33-13-8-5-9-14-33,35-20-22-36(63-3)23-21-35)66-25-38-42(69-70-61-24-10-15-37(61)41(68-70)32-11-6-4-7-12-32)43(65-29-64-26-39(48(50,51)52)49(53,54)55)46(67-38)60-28-58-40-44(59-31(2)62)56-27-57-45(40)60/h4-9,11-14,16-23,27-28,37-39,41-43,46H,10,15,24-26,29H2,1-3H3,(H,56,57,59,62)/t37-,38+,41+,42-,43?,46+,47?,70-/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide?
N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide has a molecular weight of 994.93 g/mol, XLogP of 9.96, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 58361538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).