diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate

C19H20N3O10P — CID 163743478

IUPACdiamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
SMILESCOc1cc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc(OP(=O)(ON)ON)c1OC
InChIInChI=1S/C19H20N3O10P/c1-24-13-4-10(5-16(18(13)26-3)30-33(23,31-20)32-21)12-8-22-29-17(12)11-6-14(25-2)19-15(7-11)27-9-28-19/h4-8H,9,20-21H2,1-3H3
InChIKeyOOKFAYSLPQKLLI-UHFFFAOYSA-N
MW481.35 g/mol
LogP3.03
Rot. Bonds9

About diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate

diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate (PubChem CID 163743478) has the molecular formula C19H20N3O10P and a molecular weight of 481.35 g/mol. Its IUPAC name is diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate.

Molecular Properties

Compound Namediamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
PubChem CID163743478
Molecular FormulaC19H20N3O10P
Molecular Weight481.35 g/mol
Exact Mass481.09
IUPAC Namediamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
SMILESCOc1cc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc(OP(=O)(ON)ON)c1OC
InChIInChI=1S/C19H20N3O10P/c1-24-13-4-10(5-16(18(13)26-3)30-33(23,31-20)32-21)12-8-22-29-17(12)11-6-14(25-2)19-15(7-11)27-9-28-19/h4-8H,9,20-21H2,1-3H3
InChIKeyOOKFAYSLPQKLLI-UHFFFAOYSA-N
XLogP3.03
TPSA168.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

5-(7-methoxy-1,3-benzodioxol-5-yl)-4-pyrimidin-5-yl-1,2-oxazole
CID 58178077
disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
CID 157462411
4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline
CID 58712172
4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-5-phenyl-1,2-oxazole
CID 91973332
5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117337654
5-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]isochromen-7-one
CID 11100364
disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate
CID 159512371
4-methoxy-6-(4-pyrimidin-5-yl-1,2-oxazol-5-yl)-1,3,2-benzodioxazole
CID 141302188
2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-benzimidazole
CID 146024410
3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide
CID 141302166
[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 66678658
O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine
CID 147004068

Frequently Asked Questions

What is the IUPAC name of diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate?
The IUPAC name of diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate (CID 163743478) is diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate.
What is the SMILES notation for diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate?
The canonical SMILES for diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate is COc1cc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc(OP(=O)(ON)ON)c1OC.
What is the InChIKey of diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate?
The InChIKey is OOKFAYSLPQKLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3O10P/c1-24-13-4-10(5-16(18(13)26-3)30-33(23,31-20)32-21)12-8-22-29-17(12)11-6-14(25-2)19-15(7-11)27-9-28-19/h4-8H,9,20-21H2,1-3H3.
What are the key properties of diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate?
diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate has a molecular weight of 481.35 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate is sourced from PubChem (CID 163743478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).