[2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate

C20H26NO8P — CID 23031535

IUPAC[2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCOc1ccc(OCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)o2)cc1OC
InChIInChI=1S/C20H26NO8P/c1-20(21,14-28-30(22,23)24)11-10-16-7-6-15(29-16)5-4-12-27-17-8-9-18(25-2)19(13-17)26-3/h6-9,13H,10-12,14,21H2,1-3H3,(H2,22,23,24)
InChIKeyYRXBCSZHZMMPMZ-UHFFFAOYSA-N
MW439.40 g/mol
LogP2.49
Rot. Bonds10

About [2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 23031535) has the molecular formula C20H26NO8P and a molecular weight of 439.40 g/mol. Its IUPAC name is [2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID23031535
Molecular FormulaC20H26NO8P
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC Name[2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCOc1ccc(OCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)o2)cc1OC
InChIInChI=1S/C20H26NO8P/c1-20(21,14-28-30(22,23)24)11-10-16-7-6-15(29-16)5-4-12-27-17-8-9-18(25-2)19(13-17)26-3/h6-9,13H,10-12,14,21H2,1-3H3,(H2,22,23,24)
InChIKeyYRXBCSZHZMMPMZ-UHFFFAOYSA-N
XLogP2.49
TPSA133.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-Amino-2-methyl-4-[5-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate
CID 23031633
[2-Amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10150753
[2-Amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10194253
[2-Amino-2-methyl-4-[5-(5-phenylpentyl)furan-2-yl]butyl] dihydrogen phosphate
CID 10287446
[2-Amino-2-methyl-4-[5-(5-phenylpent-1-ynyl)furan-2-yl]butyl] dihydrogen phosphate
CID 10309545
2-Amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol
CID 18448092
[3-Amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid
CID 23031318
[2-Amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate
CID 23031646
[(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 66672528
[(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 66673132
(2R)-2-Amino-2-methyl-4-{5-[3-(3,4-dimethoxyphenyloxy)prop-1-ynyl]furan-2-yl}butan-1-ol oxalate
CID 66673140
(2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol
CID 66673141

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 23031535) is [2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate is COc1ccc(OCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)o2)cc1OC.
What is the InChIKey of [2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is YRXBCSZHZMMPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO8P/c1-20(21,14-28-30(22,23)24)11-10-16-7-6-15(29-16)5-4-12-27-17-8-9-18(25-2)19(13-17)26-3/h6-9,13H,10-12,14,21H2,1-3H3,(H2,22,23,24).
What are the key properties of [2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 439.40 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 23031535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).