N-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide

C46H48FN6O7P — CID 134543758

IUPACN-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-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]2OP2O[C@@]3(C)CCCC[C@@H]3N2C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C46H48FN6O7P/c1-45-26-12-11-17-37(45)52(2)61(60-45)59-40-36(58-44(38(40)47)53-29-50-39-41(48-28-49-42(39)53)51-43(54)30-13-7-5-8-14-30)27-57-46(31-15-9-6-10-16-31,32-18-22-34(55-3)23-19-32)33-20-24-35(56-4)25-21-33/h5-10,13-16,18-25,28-29,36-38,40,44H,11-12,17,26-27H2,1-4H3,(H,48,49,51,54)/t36-,37+,38-,40-,44-,45+,61?/m1/s1
InChIKeyKLAJAWZZOUNYLV-CISZPILQSA-N
MW846.90 g/mol
LogP8.62
Rot. Bonds13

About N-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide (PubChem CID 134543758) has the molecular formula C46H48FN6O7P and a molecular weight of 846.90 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-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-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide
PubChem CID134543758
Molecular FormulaC46H48FN6O7P
Molecular Weight846.90 g/mol
Exact Mass846.33
IUPAC NameN-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-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]2OP2O[C@@]3(C)CCCC[C@@H]3N2C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C46H48FN6O7P/c1-45-26-12-11-17-37(45)52(2)61(60-45)59-40-36(58-44(38(40)47)53-29-50-39-41(48-28-49-42(39)53)51-43(54)30-13-7-5-8-14-30)27-57-46(31-15-9-6-10-16-31,32-18-22-34(55-3)23-19-32)33-20-24-35(56-4)25-21-33/h5-10,13-16,18-25,28-29,36-38,40,44H,11-12,17,26-27H2,1-4H3,(H,48,49,51,54)/t36-,37+,38-,40-,44-,45+,61?/m1/s1
InChIKeyKLAJAWZZOUNYLV-CISZPILQSA-N
XLogP8.62
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.90
LogP ≤ 58.62
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-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 172818346
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane
CID 172642358
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-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-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide (CID 134543758) is N-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-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-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-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-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-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]2OP2O[C@@]3(C)CCCC[C@@H]3N2C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is KLAJAWZZOUNYLV-CISZPILQSA-N. The full InChI is InChI=1S/C46H48FN6O7P/c1-45-26-12-11-17-37(45)52(2)61(60-45)59-40-36(58-44(38(40)47)53-29-50-39-41(48-28-49-42(39)53)51-43(54)30-13-7-5-8-14-30)27-57-46(31-15-9-6-10-16-31,32-18-22-34(55-3)23-19-32)33-20-24-35(56-4)25-21-33/h5-10,13-16,18-25,28-29,36-38,40,44H,11-12,17,26-27H2,1-4H3,(H,48,49,51,54)/t36-,37+,38-,40-,44-,45+,61?/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-4-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 846.90 g/mol, XLogP of 8.62, 13 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-[[(3aS,7aS)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluorooxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 134543758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).