[(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane

C18H31BrNO4P — CID 158910802

IUPAC[(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane
SMILES[2H]C[C@H]1O[C@H]([3H])C[C@@H]1OP(C[C@@H](CCCBr)[C@H]1O[C@H]([3H])C[C@@H]1C)OCC[N+]#[C-]
InChIInChI=1S/C18H31BrNO4P/c1-14-6-10-22-18(14)16(5-4-8-19)13-25(23-12-9-20-3)24-17-7-11-21-15(17)2/h14-18H,4-13H2,1-2H3/t14-,15+,16+,17-,18-,25?/m0/s1/i2D,10T,11T/t10-,11-,14+,15-,16-,17+,18+,25?/m1
InChIKeyNUGHJPLAVBTYHB-WBUSYQIGSA-N
MW441.35 g/mol
LogP4.64
Rot. Bonds12

About [(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane

[(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane (PubChem CID 158910802) has the molecular formula C18H31BrNO4P and a molecular weight of 441.35 g/mol. Its IUPAC name is [(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane.

Molecular Properties

Compound Name[(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane
PubChem CID158910802
Molecular FormulaC18H31BrNO4P
Molecular Weight441.35 g/mol
Exact Mass440.14
IUPAC Name[(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane
SMILES[2H]C[C@H]1O[C@H]([3H])C[C@@H]1OP(C[C@@H](CCCBr)[C@H]1O[C@H]([3H])C[C@@H]1C)OCC[N+]#[C-]
InChIInChI=1S/C18H31BrNO4P/c1-14-6-10-22-18(14)16(5-4-8-19)13-25(23-12-9-20-3)24-17-7-11-21-15(17)2/h14-18H,4-13H2,1-2H3/t14-,15+,16+,17-,18-,25?/m0/s1/i2D,10T,11T/t10-,11-,14+,15-,16-,17+,18+,25?/m1
InChIKeyNUGHJPLAVBTYHB-WBUSYQIGSA-N
XLogP4.64
TPSA41.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane?
The IUPAC name of [(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane (CID 158910802) is [(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane.
What is the SMILES notation for [(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane?
The canonical SMILES for [(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane is [2H]C[C@H]1O[C@H]([3H])C[C@@H]1OP(C[C@@H](CCCBr)[C@H]1O[C@H]([3H])C[C@@H]1C)OCC[N+]#[C-].
What is the InChIKey of [(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane?
The InChIKey is NUGHJPLAVBTYHB-WBUSYQIGSA-N. The full InChI is InChI=1S/C18H31BrNO4P/c1-14-6-10-22-18(14)16(5-4-8-19)13-25(23-12-9-20-3)24-17-7-11-21-15(17)2/h14-18H,4-13H2,1-2H3/t14-,15+,16+,17-,18-,25?/m0/s1/i2D,10T,11T/t10-,11-,14+,15-,16-,17+,18+,25?/m1.
What are the key properties of [(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane?
[(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane has a molecular weight of 441.35 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-bromo-2-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]pentyl]-[(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphane is sourced from PubChem (CID 158910802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).