bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate

C26H39N4O22P5 — CID 123712463

IUPACbis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESO=C(NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H39N4O22P5/c31-25(21-11-9-13-23(19-21)29(33)34)27-15-5-1-3-7-17-47-53(37,38)49-55(41,42)51-57(45,46)52-56(43,44)50-54(39,40)48-18-8-4-2-6-16-28-26(32)22-12-10-14-24(20-22)30(35)36/h9-14,19-20H,1-8,15-18H2,(H,27,31)(H,28,32)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyJYNCVJISHXOWDR-UHFFFAOYSA-N
MW914.47 g/mol
LogP5.39
Rot. Bonds28

About bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate

bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 123712463) has the molecular formula C26H39N4O22P5 and a molecular weight of 914.47 g/mol. Its IUPAC name is bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Namebis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
PubChem CID123712463
Molecular FormulaC26H39N4O22P5
Molecular Weight914.47 g/mol
Exact Mass914.07
IUPAC Namebis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESO=C(NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H39N4O22P5/c31-25(21-11-9-13-23(19-21)29(33)34)27-15-5-1-3-7-17-47-53(37,38)49-55(41,42)51-57(45,46)52-56(43,44)50-54(39,40)48-18-8-4-2-6-16-28-26(32)22-12-10-14-24(20-22)30(35)36/h9-14,19-20H,1-8,15-18H2,(H,27,31)(H,28,32)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyJYNCVJISHXOWDR-UHFFFAOYSA-N
XLogP5.39
TPSA386.36 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500914.47
LogP ≤ 55.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen 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

3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 157454557
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
CID 114171390
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854

Frequently Asked Questions

What is the IUPAC name of bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate?
The IUPAC name of bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate (CID 123712463) is bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate?
The canonical SMILES for bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate is O=C(NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate?
The InChIKey is JYNCVJISHXOWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N4O22P5/c31-25(21-11-9-13-23(19-21)29(33)34)27-15-5-1-3-7-17-47-53(37,38)49-55(41,42)51-57(45,46)52-56(43,44)50-54(39,40)48-18-8-4-2-6-16-28-26(32)22-12-10-14-24(20-22)30(35)36/h9-14,19-20H,1-8,15-18H2,(H,27,31)(H,28,32)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate?
bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 914.47 g/mol, XLogP of 5.39, 28 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 123712463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).