N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide

C49H52FN6O7P — CID 134543859

IUPACN-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O[P@@]2O[C@](C)(C3CCCC3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H52FN6O7P/c1-48(33-15-10-11-16-33)40-19-12-28-56(40)64(63-48)62-43-39(61-47(41(43)50)55-31-53-42-44(51-30-52-45(42)55)54-46(57)32-13-6-4-7-14-32)29-60-49(34-17-8-5-9-18-34,35-20-24-37(58-2)25-21-35)36-22-26-38(59-3)27-23-36/h4-9,13-14,17-18,20-27,30-31,33,39-41,43,47H,10-12,15-16,19,28-29H2,1-3H3,(H,51,52,54,57)/t39-,40+,41-,43-,47-,48-,64+/m1/s1
InChIKeyCYBBUYRAVNVQFP-BAVYHWLWSA-N
MW886.96 g/mol
LogP9.40
Rot. Bonds14

About N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide (PubChem CID 134543859) has the molecular formula C49H52FN6O7P and a molecular weight of 886.96 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide
PubChem CID134543859
Molecular FormulaC49H52FN6O7P
Molecular Weight886.96 g/mol
Exact Mass886.36
IUPAC NameN-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O[P@@]2O[C@](C)(C3CCCC3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H52FN6O7P/c1-48(33-15-10-11-16-33)40-19-12-28-56(40)64(63-48)62-43-39(61-47(41(43)50)55-31-53-42-44(51-30-52-45(42)55)54-46(57)32-13-6-4-7-14-32)29-60-49(34-17-8-5-9-18-34,35-20-24-37(58-2)25-21-35)36-22-26-38(59-3)27-23-36/h4-9,13-14,17-18,20-27,30-31,33,39-41,43,47H,10-12,15-16,19,28-29H2,1-3H3,(H,51,52,54,57)/t39-,40+,41-,43-,47-,48-,64+/m1/s1
InChIKeyCYBBUYRAVNVQFP-BAVYHWLWSA-N
XLogP9.40
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.96
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-
CID 2724489
Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-, 3'-(2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite)
CID 9962711
N-(9-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)-phenylmethoxy)methyl)-4-(2-cyanoethoxy-(di(propan-2-yl)amino)phosphanyl)oxy-3-fluorooxolan-2-yl)purin-6-yl)benzamide
CID 12042896
(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
N-(9-((2R,3R,4S,5R)-4-(Tert-butyldimethylsilyloxy)-3-hydroxy-5-(((4-meth oxyphenyl)diphenylmethoxy)methyl)tetrahydrofuran-2-YL)-9H-purin-6-YL)ben zamide
CID 13941005
Adenosine, N-benzoyl-3'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-, 5'-(2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite)
CID 17998961
2'-O-MOE-N6-Benzoyl-Adenosine Phosphoramidite
CID 101234326
3'-Adenylic acid, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-, mono(2-chlorophenyl) ester, compd. with N,N-diethylethanamine (1:1)
CID 14055391
n6-benzoyl-5'-o-(4,4-dimethoxytrityl)-2'-deoxyadenosine-3'-succinate, tea salt
CID 138375999
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10876541
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 11967101

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide (CID 134543859) is N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O[P@@]2O[C@](C)(C3CCCC3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is CYBBUYRAVNVQFP-BAVYHWLWSA-N. The full InChI is InChI=1S/C49H52FN6O7P/c1-48(33-15-10-11-16-33)40-19-12-28-56(40)64(63-48)62-43-39(61-47(41(43)50)55-31-53-42-44(51-30-52-45(42)55)54-46(57)32-13-6-4-7-14-32)29-60-49(34-17-8-5-9-18-34,35-20-24-37(58-2)25-21-35)36-22-26-38(59-3)27-23-36/h4-9,13-14,17-18,20-27,30-31,33,39-41,43,47H,10-12,15-16,19,28-29H2,1-3H3,(H,51,52,54,57)/t39-,40+,41-,43-,47-,48-,64+/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 886.96 g/mol, XLogP of 9.40, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-4-[[(1S,3R,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 134543859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).