[bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate

C3H12NO12P3 — CID 14047946

IUPAC[bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCN(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C3H12NO12P3/c5-17(6,7)14-1-4(2-15-18(8,9)10)3-16-19(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyXWULEGJMNMPRCI-UHFFFAOYSA-N
MW347.05 g/mol
LogP-1.51
Rot. Bonds9

About [bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate

[bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate (PubChem CID 14047946) has the molecular formula C3H12NO12P3 and a molecular weight of 347.05 g/mol. Its IUPAC name is [bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate
PubChem CID14047946
Molecular FormulaC3H12NO12P3
Molecular Weight347.05 g/mol
Exact Mass346.96
IUPAC Name[bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCN(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C3H12NO12P3/c5-17(6,7)14-1-4(2-15-18(8,9)10)3-16-19(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyXWULEGJMNMPRCI-UHFFFAOYSA-N
XLogP-1.51
TPSA203.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.05
LogP ≤ 5-1.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [bis(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-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
CID 20776540
[3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
CID 20776520
CID 170844828
CID 170844828
[carbamoyl(methyl)amino]methyl dihydrogen phosphate
CID 90348604
[1-hydroperoxyethenyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate
CID 20776498
[cyclohexyl(phosphonooxymethyl)amino]methyl dihydrogen phosphate
CID 20776546
[4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate
CID 118583982
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
CID 87495286
CID 87495286
alumane;tris(ethyl dihydrogen phosphate)
CID 173189565
alumane;ethyl dihydrogen phosphate
CID 173113989

Frequently Asked Questions

What is the IUPAC name of [bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The IUPAC name of [bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate (CID 14047946) is [bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate.
What is the SMILES notation for [bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The canonical SMILES for [bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate is O=P(O)(O)OCN(COP(=O)(O)O)COP(=O)(O)O.
What is the InChIKey of [bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The InChIKey is XWULEGJMNMPRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H12NO12P3/c5-17(6,7)14-1-4(2-15-18(8,9)10)3-16-19(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13).
What are the key properties of [bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
[bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate has a molecular weight of 347.05 g/mol, XLogP of -1.51, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate is sourced from PubChem (CID 14047946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).