N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane

C23H38N5O5P — CID 161394668

IUPACN-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
SMILES[2H]CC1OC(n2cnc3c(C)ncnc32)C(OC)C1OP(OCCC#C)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C22H34N5O4P.CH4O/c1-9-10-11-29-32(27(14(2)3)15(4)5)31-19-17(7)30-22(20(19)28-8)26-13-25-18-16(6)23-12-24-21(18)26;1-2/h1,12-15,17,19-20,22H,10-11H2,2-8H3;2H,1H3/i7D;2T
InChIKeyVTLDKPVHRVDPRS-CEJSKEKJSA-N
MW498.58 g/mol
LogP3.45
Rot. Bonds11

About N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane

N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane (PubChem CID 161394668) has the molecular formula C23H38N5O5P and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane.

Molecular Properties

Compound NameN-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
PubChem CID161394668
Molecular FormulaC23H38N5O5P
Molecular Weight498.58 g/mol
Exact Mass498.28
IUPAC NameN-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
SMILES[2H]CC1OC(n2cnc3c(C)ncnc32)C(OC)C1OP(OCCC#C)N(C(C)C)C(C)C.[3H]OC
InChIInChI=1S/C22H34N5O4P.CH4O/c1-9-10-11-29-32(27(14(2)3)15(4)5)31-19-17(7)30-22(20(19)28-8)26-13-25-18-16(6)23-12-24-21(18)26;1-2/h1,12-15,17,19-20,22H,10-11H2,2-8H3;2H,1H3/i7D;2T
InChIKeyVTLDKPVHRVDPRS-CEJSKEKJSA-N
XLogP3.45
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88980631
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
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
3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88553014
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
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,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-[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
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,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

Frequently Asked Questions

What is the IUPAC name of N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?
The IUPAC name of 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) is N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane.
What is the SMILES notation for N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?
The canonical SMILES for N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane is [2H]CC1OC(n2cnc3c(C)ncnc32)C(OC)C1OP(OCCC#C)N(C(C)C)C(C)C.[3H]OC.
What is the InChIKey of N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?
The InChIKey is VTLDKPVHRVDPRS-CEJSKEKJSA-N. The full InChI is InChI=1S/C22H34N5O4P.CH4O/c1-9-10-11-29-32(27(14(2)3)15(4)5)31-19-17(7)30-22(20(19)28-8)26-13-25-18-16(6)23-12-24-21(18)26;1-2/h1,12-15,17,19-20,22H,10-11H2,2-8H3;2H,1H3/i7D;2T.
What are the key properties of N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?
N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane has a molecular weight of 498.58 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane is sourced from PubChem (CID 161394668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).