[1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate

C18H26N2O9P2 — CID 87601068

IUPAC[1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate
SMILESCOc1ccc2c(C(OP(=O)(O)O)=C(C)C)nn(/C=C(/OP(=O)(O)O)C(C)(C)C)c2c1
InChIInChI=1S/C18H26N2O9P2/c1-11(2)17(29-31(24,25)26)16-13-8-7-12(27-6)9-14(13)20(19-16)10-15(18(3,4)5)28-30(21,22)23/h7-10H,1-6H3,(H2,21,22,23)(H2,24,25,26)/b15-10+
InChIKeyZBZPEDQHDZIFIN-XNTDXEJSSA-N
MW476.36 g/mol
LogP3.86
Rot. Bonds7

About [1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate

[1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate (PubChem CID 87601068) has the molecular formula C18H26N2O9P2 and a molecular weight of 476.36 g/mol. Its IUPAC name is [1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate
PubChem CID87601068
Molecular FormulaC18H26N2O9P2
Molecular Weight476.36 g/mol
Exact Mass476.11
IUPAC Name[1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate
SMILESCOc1ccc2c(C(OP(=O)(O)O)=C(C)C)nn(/C=C(/OP(=O)(O)O)C(C)(C)C)c2c1
InChIInChI=1S/C18H26N2O9P2/c1-11(2)17(29-31(24,25)26)16-13-8-7-12(27-6)9-14(13)20(19-16)10-15(18(3,4)5)28-30(21,22)23/h7-10H,1-6H3,(H2,21,22,23)(H2,24,25,26)/b15-10+
InChIKeyZBZPEDQHDZIFIN-XNTDXEJSSA-N
XLogP3.86
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate?
The IUPAC name of [1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate (CID 87601068) is [1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate.
What is the SMILES notation for [1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate?
The canonical SMILES for [1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate is COc1ccc2c(C(OP(=O)(O)O)=C(C)C)nn(/C=C(/OP(=O)(O)O)C(C)(C)C)c2c1.
What is the InChIKey of [1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate?
The InChIKey is ZBZPEDQHDZIFIN-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H26N2O9P2/c1-11(2)17(29-31(24,25)26)16-13-8-7-12(27-6)9-14(13)20(19-16)10-15(18(3,4)5)28-30(21,22)23/h7-10H,1-6H3,(H2,21,22,23)(H2,24,25,26)/b15-10+.
What are the key properties of [1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate?
[1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate has a molecular weight of 476.36 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(E)-3,3-dimethyl-2-phosphonooxybut-1-enyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate is sourced from PubChem (CID 87601068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).