N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane

C37H61N6O8PS2 — CID 158375577

IUPACN-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)COc4ccc(C(C)C)cc4)nc32)[C@@H](OC)C1OP(OCCCCSSC(C)(C)C)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C36H57N6O7PS2.CH4O/c1-22(2)26-14-16-27(17-15-26)46-20-28(43)38-35-39-32-29(33(44)40-35)37-21-41(32)34-31(45-11)30(25(7)48-34)49-50(42(23(3)4)24(5)6)47-18-12-13-19-51-52-36(8,9)10;1-2/h14-17,21-25,30-31,34H,12-13,18-20H2,1-11H3,(H2,38,39,40,43,44);2H,1H3/t25-,30?,31+,34-,50?;/m1./s1/i7D;2T
InChIKeyGVDLOAXQGPIZMV-YYEFVUTFSA-N
MW816.05 g/mol
LogP7.51
Rot. Bonds20

About N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane

N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane (PubChem CID 158375577) has the molecular formula C37H61N6O8PS2 and a molecular weight of 816.05 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane.

Molecular Properties

Compound NameN-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane
PubChem CID158375577
Molecular FormulaC37H61N6O8PS2
Molecular Weight816.05 g/mol
Exact Mass815.39
IUPAC NameN-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)COc4ccc(C(C)C)cc4)nc32)[C@@H](OC)C1OP(OCCCCSSC(C)(C)C)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C36H57N6O7PS2.CH4O/c1-22(2)26-14-16-27(17-15-26)46-20-28(43)38-35-39-32-29(33(44)40-35)37-21-41(32)34-31(45-11)30(25(7)48-34)49-50(42(23(3)4)24(5)6)47-18-12-13-19-51-52-36(8,9)10;1-2/h14-17,21-25,30-31,34H,12-13,18-20H2,1-11H3,(H2,38,39,40,43,44);2H,1H3/t25-,30?,31+,34-,50?;/m1./s1/i7D;2T
InChIKeyGVDLOAXQGPIZMV-YYEFVUTFSA-N
XLogP7.51
TPSA162.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.05
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 161052300
N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 172642916
N-[9-[(2R,3S,5R)-5-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 158198927
N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-tert-butylphenoxy)acetamide
CID 136861687
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 165366740
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 172882969
N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
CID 161394668
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 175676581
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
4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide
CID 157229545
5-(tert-butyldisulfanyl)pentan-1-ol;1-[4-[5-(tert-butyldisulfanyl)pentoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-fluorooxolan-2-yl]pyrimidine-2,4-dione;N-[chloro-[di(propan-2-yl)amino]phosphanyl]-N-propan-2-ylpropan-2-amine;1-[5-(deuteriomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;bis(tritiooxymethane);uranium
CID 160701918
N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 165094102

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane?
The IUPAC name of N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane (CID 158375577) is N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane.
What is the SMILES notation for N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane?
The canonical SMILES for N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane is [2H]C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)COc4ccc(C(C)C)cc4)nc32)[C@@H](OC)C1OP(OCCCCSSC(C)(C)C)N(C(C)C)C(C)C.[3H]OC.
What is the InChIKey of N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane?
The InChIKey is GVDLOAXQGPIZMV-YYEFVUTFSA-N. The full InChI is InChI=1S/C36H57N6O7PS2.CH4O/c1-22(2)26-14-16-27(17-15-26)46-20-28(43)38-35-39-32-29(33(44)40-35)37-21-41(32)34-31(45-11)30(25(7)48-34)49-50(42(23(3)4)24(5)6)47-18-12-13-19-51-52-36(8,9)10;1-2/h14-17,21-25,30-31,34H,12-13,18-20H2,1-11H3,(H2,38,39,40,43,44);2H,1H3/t25-,30?,31+,34-,50?;/m1./s1/i7D;2T.
What are the key properties of N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane?
N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane has a molecular weight of 816.05 g/mol, XLogP of 7.51, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane is sourced from PubChem (CID 158375577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).