N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane

C28H38N7O6P — CID 159119075

IUPACN-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane
SMILES[2H]C[C@@]12CO[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C27H34N7O5P.CH4O/c1-17(2)34(18(3)4)40(37-13-9-12-28)39-22-21-26(38-27(22,5)14-36-21)33-16-31-20-23(29-15-30-24(20)33)32-25(35)19-10-7-6-8-11-19;1-2/h6-8,10-11,15-18,21-22,26H,9,13-14H2,1-5H3,(H,29,30,32,35);2H,1H3/t21-,22+,26-,27+,40?;/m1./s1/i5D;2T
InChIKeyKFLNKUXHQDVYHN-SFQUYSETSA-N
MW602.64 g/mol
LogP4.03
Rot. Bonds12

About N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane

N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane (PubChem CID 159119075) has the molecular formula C28H38N7O6P and a molecular weight of 602.64 g/mol. Its IUPAC name is N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane.

Molecular Properties

Compound NameN-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane
PubChem CID159119075
Molecular FormulaC28H38N7O6P
Molecular Weight602.64 g/mol
Exact Mass602.28
IUPAC NameN-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane
SMILES[2H]C[C@@]12CO[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C27H34N7O5P.CH4O/c1-17(2)34(18(3)4)40(37-13-9-12-28)39-22-21-26(38-27(22,5)14-36-21)33-16-31-20-23(29-15-30-24(20)33)32-25(35)19-10-7-6-8-11-19;1-2/h6-8,10-11,15-18,21-22,26H,9,13-14H2,1-5H3,(H,29,30,32,35);2H,1H3/t21-,22+,26-,27+,40?;/m1./s1/i5D;2T
InChIKeyKFLNKUXHQDVYHN-SFQUYSETSA-N
XLogP4.03
TPSA156.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane with MolForge

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Related Compounds

N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 167623685
N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 46852042
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-[(3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 46852362
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
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
N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide
CID 167676691
N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 130245060
N-[2-benzamido-9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 11400448
N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-[2-oxo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 118653414
N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 176840757
N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(phosphorosooxymethyl)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 159828427

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane?
The IUPAC name of N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane (CID 159119075) is N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane.
What is the SMILES notation for N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane?
The canonical SMILES for N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane is [2H]C[C@@]12CO[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C.[3H]OC.
What is the InChIKey of N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane?
The InChIKey is KFLNKUXHQDVYHN-SFQUYSETSA-N. The full InChI is InChI=1S/C27H34N7O5P.CH4O/c1-17(2)34(18(3)4)40(37-13-9-12-28)39-22-21-26(38-27(22,5)14-36-21)33-16-31-20-23(29-15-30-24(20)33)32-25(35)19-10-7-6-8-11-19;1-2/h6-8,10-11,15-18,21-22,26H,9,13-14H2,1-5H3,(H,29,30,32,35);2H,1H3/t21-,22+,26-,27+,40?;/m1./s1/i5D;2T.
What are the key properties of N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane?
N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane has a molecular weight of 602.64 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane is sourced from PubChem (CID 159119075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).