[amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate

C18H38Br3NO9P2 — CID 87436269

IUPAC[amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate
SMILESCC(O)(CBr)CCCOP(N)(=O)OP(=O)(OCCCC(C)(O)CBr)OCCCC(C)(O)CBr
InChIInChI=1S/C18H38Br3NO9P2/c1-16(23,13-19)7-4-10-28-32(22,26)31-33(27,29-11-5-8-17(2,24)14-20)30-12-6-9-18(3,25)15-21/h23-25H,4-15H2,1-3H3,(H2,22,26)
InChIKeyONNRYXKGXFJVCI-UHFFFAOYSA-N
MW714.16 g/mol
LogP5.01
Rot. Bonds20

About [amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate

[amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate (PubChem CID 87436269) has the molecular formula C18H38Br3NO9P2 and a molecular weight of 714.16 g/mol. Its IUPAC name is [amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate.

Molecular Properties

Compound Name[amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate
PubChem CID87436269
Molecular FormulaC18H38Br3NO9P2
Molecular Weight714.16 g/mol
Exact Mass710.96
IUPAC Name[amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate
SMILESCC(O)(CBr)CCCOP(N)(=O)OP(=O)(OCCCC(C)(O)CBr)OCCCC(C)(O)CBr
InChIInChI=1S/C18H38Br3NO9P2/c1-16(23,13-19)7-4-10-28-32(22,26)31-33(27,29-11-5-8-17(2,24)14-20)30-12-6-9-18(3,25)15-21/h23-25H,4-15H2,1-3H3,(H2,22,26)
InChIKeyONNRYXKGXFJVCI-UHFFFAOYSA-N
XLogP5.01
TPSA157.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.16
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate
CID 156596441
1-[amino(butoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 146414933
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
3-bromopropyl dimethyl phosphate
CID 156628564
6-methoxy-3-methylhexan-3-ol
CID 114851780
dihexyl phosphono phosphate
CID 87086295
dodecyl phosphono tetradecyl phosphate
CID 175243600
heptyl nonyl phosphono phosphate
CID 174822042
tert-butyl(5,5-dimethylhexoxy)phosphinic acid
CID 171719302
(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
CID 5289334
1-amino-5-(2-methoxyethoxy)-2-methylpentan-2-ol
CID 64812317
bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
CID 11638943

Frequently Asked Questions

What is the IUPAC name of [amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate?
The IUPAC name of [amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate (CID 87436269) is [amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate.
What is the SMILES notation for [amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate?
The canonical SMILES for [amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate is CC(O)(CBr)CCCOP(N)(=O)OP(=O)(OCCCC(C)(O)CBr)OCCCC(C)(O)CBr.
What is the InChIKey of [amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate?
The InChIKey is ONNRYXKGXFJVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38Br3NO9P2/c1-16(23,13-19)7-4-10-28-32(22,26)31-33(27,29-11-5-8-17(2,24)14-20)30-12-6-9-18(3,25)15-21/h23-25H,4-15H2,1-3H3,(H2,22,26).
What are the key properties of [amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate?
[amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate has a molecular weight of 714.16 g/mol, XLogP of 5.01, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(5-bromo-4-hydroxy-4-methylpentoxy)phosphoryl] bis(5-bromo-4-hydroxy-4-methylpentyl) phosphate is sourced from PubChem (CID 87436269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).