bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate

C14H30N3O13P — CID 91886329

IUPACbis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate
SMILESNC(CO)(CO)CO.NC(CO)(CO)CO.O.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C6H6NO6P.2C4H11NO3.H2O/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;2*5-4(1-6,2-7)3-8;/h1-4H,(H2,10,11,12);2*6-8H,1-3,5H2;1H2
InChIKeyLYXLQYABSYRAHL-UHFFFAOYSA-N
MW479.38 g/mol
LogP-4.44
Rot. Bonds9

About bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate

bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate (PubChem CID 91886329) has the molecular formula C14H30N3O13P and a molecular weight of 479.38 g/mol. Its IUPAC name is bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate.

Molecular Properties

Compound Namebis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate
PubChem CID91886329
Molecular FormulaC14H30N3O13P
Molecular Weight479.38 g/mol
Exact Mass479.15
IUPAC Namebis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate
SMILESNC(CO)(CO)CO.NC(CO)(CO)CO.O.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C6H6NO6P.2C4H11NO3.H2O/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;2*5-4(1-6,2-7)3-8;/h1-4H,(H2,10,11,12);2*6-8H,1-3,5H2;1H2
InChIKeyLYXLQYABSYRAHL-UHFFFAOYSA-N
XLogP-4.44
TPSA314.82 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500479.38
LogP ≤ 5-4.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate 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

azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
amino (4-nitrophenyl) hydrogen phosphate
CID 69185179
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741
(4-nitrophenyl) phosphate
CID 4686862
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
chloro bis(4-nitrophenyl) phosphate
CID 141011401
2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid
CID 160512800
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate?
The IUPAC name of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate (CID 91886329) is bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate.
What is the SMILES notation for bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate?
The canonical SMILES for bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate is NC(CO)(CO)CO.NC(CO)(CO)CO.O.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate?
The InChIKey is LYXLQYABSYRAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO6P.2C4H11NO3.H2O/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;2*5-4(1-6,2-7)3-8;/h1-4H,(H2,10,11,12);2*6-8H,1-3,5H2;1H2.
What are the key properties of bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate?
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate has a molecular weight of 479.38 g/mol, XLogP of -4.44, 9 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate is sourced from PubChem (CID 91886329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).