N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane

C48H58FN13O11P2S — CID 158904069

IUPACN-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C47H54FN13O10P2S.CH4O/c1-28(2)61(29(3)4)72(65-21-19-49-6)70-38-33(69-47(39(38)64-8)60-27-56-36-41(52-25-54-43(36)60)58-45(63)32-17-13-10-14-18-32)23-67-73(74,66-22-20-50-7)71-37-30(5)68-46(34(37)48)59-26-55-35-40(51-24-53-42(35)59)57-44(62)31-15-11-9-12-16-31;1-2/h9-18,24-30,33-34,37-39,46-47H,19-23H2,1-5,8H3,(H,51,53,57,62)(H,52,54,58,63);2H,1H3/t30-,33-,34+,37?,38?,39+,46-,47-,72?,73?;/m1./s1/i5D;2T
InChIKeyJFUWVBFNJZLKQY-UCLJPBAXSA-N
MW1109.10 g/mol
LogP7.18
Rot. Bonds24

About N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane

N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane (PubChem CID 158904069) has the molecular formula C48H58FN13O11P2S and a molecular weight of 1109.10 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane.

Molecular Properties

Compound NameN-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane
PubChem CID158904069
Molecular FormulaC48H58FN13O11P2S
Molecular Weight1109.10 g/mol
Exact Mass1108.37
IUPAC NameN-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C47H54FN13O10P2S.CH4O/c1-28(2)61(29(3)4)72(65-21-19-49-6)70-38-33(69-47(39(38)64-8)60-27-56-36-41(52-25-54-43(36)60)58-45(63)32-17-13-10-14-18-32)23-67-73(74,66-22-20-50-7)71-37-30(5)68-46(34(37)48)59-26-55-35-40(51-24-53-42(35)59)57-44(62)31-15-11-9-12-16-31;1-2/h9-18,24-30,33-34,37-39,46-47H,19-23H2,1-5,8H3,(H,51,53,57,62)(H,52,54,58,63);2H,1H3/t30-,33-,34+,37?,38?,39+,46-,47-,72?,73?;/m1./s1/i5D;2T
InChIKeyJFUWVBFNJZLKQY-UCLJPBAXSA-N
XLogP7.18
TPSA251.43 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.10
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane with MolForge

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Related Compounds

N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane
CID 158867917
N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 160585896
[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 2-isocyanoethyl phosphate;[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] 2-isocyanoethyl phosphate;N-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 167575726
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 160788681
N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide
CID 158314216
N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 58312284
N-[1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]purin-6-yl]benzamide;tris(tritiooxymethane)
CID 158574823
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;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;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159264295
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 156513881
[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen carbonate
CID 157217520
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 158943494
tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 155613888

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane?
The IUPAC name of N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane (CID 158904069) is N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane.
What is the SMILES notation for N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane?
The canonical SMILES for N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane is [2H]C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC.
What is the InChIKey of N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane?
The InChIKey is JFUWVBFNJZLKQY-UCLJPBAXSA-N. The full InChI is InChI=1S/C47H54FN13O10P2S.CH4O/c1-28(2)61(29(3)4)72(65-21-19-49-6)70-38-33(69-47(39(38)64-8)60-27-56-36-41(52-25-54-43(36)60)58-45(63)32-17-13-10-14-18-32)23-67-73(74,66-22-20-50-7)71-37-30(5)68-46(34(37)48)59-26-55-35-40(51-24-53-42(35)59)57-44(62)31-15-11-9-12-16-31;1-2/h9-18,24-30,33-34,37-39,46-47H,19-23H2,1-5,8H3,(H,51,53,57,62)(H,52,54,58,63);2H,1H3/t30-,33-,34+,37?,38?,39+,46-,47-,72?,73?;/m1./s1/i5D;2T.
What are the key properties of N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane?
N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane has a molecular weight of 1109.10 g/mol, XLogP of 7.18, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane is sourced from PubChem (CID 158904069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).