[cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate

C8H19NO8P2 — CID 20776546

IUPAC[cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCN(COP(=O)(O)O)C1CCCCC1
InChIInChI=1S/C8H19NO8P2/c10-18(11,12)16-6-9(7-17-19(13,14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15)
InChIKeySSBMGYCUIGQQRA-UHFFFAOYSA-N
MW319.19 g/mol
LogP0.75
Rot. Bonds7

About [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate

[cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate (PubChem CID 20776546) has the molecular formula C8H19NO8P2 and a molecular weight of 319.19 g/mol. Its IUPAC name is [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate
PubChem CID20776546
Molecular FormulaC8H19NO8P2
Molecular Weight319.19 g/mol
Exact Mass319.06
IUPAC Name[cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCN(COP(=O)(O)O)C1CCCCC1
InChIInChI=1S/C8H19NO8P2/c10-18(11,12)16-6-9(7-17-19(13,14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15)
InChIKeySSBMGYCUIGQQRA-UHFFFAOYSA-N
XLogP0.75
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dicyclohexylamino)ethyl dihydrogen phosphate
CID 90860434
cyclohexylmethyl dihydrogen phosphate
CID 14982025
[bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate
CID 14047946
[cyclohexyl(hydroxymethyl)amino]methanol
CID 14205712
cyclohexanamine;2,3-dihydroxypropyl dihydrogen phosphate
CID 71317128
N-cyclohexylcyclohexanamine;2,3-dihydroxypropyl dihydrogen phosphate
CID 70264919
[cyclohexyl(dihydroxyphosphinothioyl)amino]phosphonic acid
CID 87475526
N,N-diethylcycloundecanamine
CID 163828609
2-[cyclohexyl(2-hydroxyethyl)amino]ethanol;nickel
CID 88833532
17-cyclopentylheptadecyl dihydrogen phosphate
CID 19374057
2-cyanoethyl dihydrogen phosphate;cyclohexanamine
CID 170844693
(1-methylpiperidin-2-yl)methyl dihydrogen phosphate
CID 71057563

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The IUPAC name of [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate (CID 20776546) is [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate.
What is the SMILES notation for [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The canonical SMILES for [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate is O=P(O)(O)OCN(COP(=O)(O)O)C1CCCCC1.
What is the InChIKey of [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The InChIKey is SSBMGYCUIGQQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO8P2/c10-18(11,12)16-6-9(7-17-19(13,14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
[cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate has a molecular weight of 319.19 g/mol, XLogP of 0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate is sourced from PubChem (CID 20776546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).