[hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate

C15H28N2O22P6 — CID 157454557

IUPAC[hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
SMILESO=C(CCc1cccc([N+](=O)[O-])c1)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H28N2O22P6/c18-15(9-8-13-6-5-7-14(12-13)17(19)20)16-10-3-1-2-4-11-34-41(24,25)36-43(28,29)38-45(32,33)39-44(30,31)37-42(26,27)35-40(21,22)23/h5-7,12H,1-4,8-11H2,(H,16,18)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,23)
InChIKeyBTEUDLABTRKVOH-UHFFFAOYSA-N
MW774.22 g/mol
LogP2.90
Rot. Bonds22

About [hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate

[hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 157454557) has the molecular formula C15H28N2O22P6 and a molecular weight of 774.22 g/mol. Its IUPAC name is [hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
PubChem CID157454557
Molecular FormulaC15H28N2O22P6
Molecular Weight774.22 g/mol
Exact Mass773.96
IUPAC Name[hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
SMILESO=C(CCc1cccc([N+](=O)[O-])c1)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H28N2O22P6/c18-15(9-8-13-6-5-7-14(12-13)17(19)20)16-10-3-1-2-4-11-34-41(24,25)36-43(28,29)38-45(32,33)39-44(30,31)37-42(26,27)35-40(21,22)23/h5-7,12H,1-4,8-11H2,(H,16,18)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,23)
InChIKeyBTEUDLABTRKVOH-UHFFFAOYSA-N
XLogP2.90
TPSA371.65 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.22
LogP ≤ 52.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate (CID 157454557) is [hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate is O=C(CCc1cccc([N+](=O)[O-])c1)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is BTEUDLABTRKVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O22P6/c18-15(9-8-13-6-5-7-14(12-13)17(19)20)16-10-3-1-2-4-11-34-41(24,25)36-43(28,29)38-45(32,33)39-44(30,31)37-42(26,27)35-40(21,22)23/h5-7,12H,1-4,8-11H2,(H,16,18)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,23).
What are the key properties of [hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate?
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 774.22 g/mol, XLogP of 2.90, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 157454557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).