N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

C14H27N2O3P — CID 140773073

IUPACN-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[2H]C[C@H]1O[C@@H]([3H])C[C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C14H27N2O3P/c1-11(2)16(12(3)4)20(18-10-8-15-6)19-14-7-9-17-13(14)5/h11-14H,7-10H2,1-5H3/t13-,14+,20?/m1/s1/i5D,9T/t9-,13+,14-,20?/m0
InChIKeyOBUKGGPRRVSZMH-XLYOXGGGSA-N
MW305.37 g/mol
LogP3.46
Rot. Bonds9

About N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 140773073) has the molecular formula C14H27N2O3P and a molecular weight of 305.37 g/mol. Its IUPAC name is N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
PubChem CID140773073
Molecular FormulaC14H27N2O3P
Molecular Weight305.37 g/mol
Exact Mass305.19
IUPAC NameN-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[2H]C[C@H]1O[C@@H]([3H])C[C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C14H27N2O3P/c1-11(2)16(12(3)4)20(18-10-8-15-6)19-14-7-9-17-13(14)5/h11-14H,7-10H2,1-5H3/t13-,14+,20?/m1/s1/i5D,9T/t9-,13+,14-,20?/m0
InChIKeyOBUKGGPRRVSZMH-XLYOXGGGSA-N
XLogP3.46
TPSA35.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[[(2R,3S,5S)-2-[(2S,4R)-2-[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140773079
N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 161165198
[4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite
CID 160962088
N-[[(1R,3S,4S,6S,7R)-1-(deuteriomethyl)-6-methyl-3-tritio-2-oxa-5-thiabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140608131
1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one
CID 159814600
CID 59628390
CID 59628390
N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 165069612
1-[(3R,4S)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-ethylcyclohexyl]heptan-1-one
CID 58919153
CID 59628392
CID 59628392
1-[(2R,6S)-6-(deuteriomethyl)-6-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxan-2-yl]pyridine-2,4-dione
CID 159880591
1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane
CID 161184904
3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 58287971

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (CID 140773073) is N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is [2H]C[C@H]1O[C@@H]([3H])C[C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.
What is the InChIKey of N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is OBUKGGPRRVSZMH-XLYOXGGGSA-N. The full InChI is InChI=1S/C14H27N2O3P/c1-11(2)16(12(3)4)20(18-10-8-15-6)19-14-7-9-17-13(14)5/h11-14H,7-10H2,1-5H3/t13-,14+,20?/m1/s1/i5D,9T/t9-,13+,14-,20?/m0.
What are the key properties of N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 305.37 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 140773073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).