N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

C16H31N2O4P — CID 161165198

IUPACN-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[2H]C[C@H]1O[C@@H](C)[C@H](OC)[C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C16H31N2O4P/c1-11(2)18(12(3)4)23(20-10-9-17-7)22-16-14(6)21-13(5)15(16)19-8/h11-16H,9-10H2,1-6,8H3/t13-,14+,15-,16+,23?/m0/s1/i6D
InChIKeyRQYPZTFYPUEGOZ-FNRXKBNQSA-N
MW347.41 g/mol
LogP3.48
Rot. Bonds10

About N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 161165198) has the molecular formula C16H31N2O4P and a molecular weight of 347.41 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
PubChem CID161165198
Molecular FormulaC16H31N2O4P
Molecular Weight347.41 g/mol
Exact Mass347.21
IUPAC NameN-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[2H]C[C@H]1O[C@@H](C)[C@H](OC)[C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C16H31N2O4P/c1-11(2)18(12(3)4)23(20-10-9-17-7)22-16-14(6)21-13(5)15(16)19-8/h11-16H,9-10H2,1-6,8H3/t13-,14+,15-,16+,23?/m0/s1/i6D
InChIKeyRQYPZTFYPUEGOZ-FNRXKBNQSA-N
XLogP3.48
TPSA44.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140773073
CID 59628390
CID 59628390
CID 59628392
CID 59628392
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
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,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
(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
CID 158424911
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-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
CID 158763490
N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane
CID 160612711
1-[(2R,3R,4R,5R)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58498247

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of 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) is N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is [2H]C[C@H]1O[C@@H](C)[C@H](OC)[C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.
What is the InChIKey of N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is RQYPZTFYPUEGOZ-FNRXKBNQSA-N. The full InChI is InChI=1S/C16H31N2O4P/c1-11(2)18(12(3)4)23(20-10-9-17-7)22-16-14(6)21-13(5)15(16)19-8/h11-16H,9-10H2,1-6,8H3/t13-,14+,15-,16+,23?/m0/s1/i6D.
What are the key properties of N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 347.41 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 161165198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).