[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C17H21ClNO6PS — CID 59837338

IUPAC[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(Sc2cccc(O)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C17H21ClNO6PS/c18-16-9-15(27-14-3-1-2-13(21)8-14)5-4-12(16)6-7-17(19,10-20)11-25-26(22,23)24/h1-5,8-9,20-21H,6-7,10-11,19H2,(H2,22,23,24)
InChIKeyYKFYJMGZQBDOPG-UHFFFAOYSA-N
MW433.85 g/mol
LogP2.93
Rot. Bonds9

About [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 59837338) has the molecular formula C17H21ClNO6PS and a molecular weight of 433.85 g/mol. Its IUPAC name is [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID59837338
Molecular FormulaC17H21ClNO6PS
Molecular Weight433.85 g/mol
Exact Mass433.05
IUPAC Name[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(Sc2cccc(O)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C17H21ClNO6PS/c18-16-9-15(27-14-3-1-2-13(21)8-14)5-4-12(16)6-7-17(19,10-20)11-25-26(22,23)24/h1-5,8-9,20-21H,6-7,10-11,19H2,(H2,22,23,24)
InChIKeyYKFYJMGZQBDOPG-UHFFFAOYSA-N
XLogP2.93
TPSA133.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 59837338) is [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(Sc2cccc(O)c2)cc1Cl)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is YKFYJMGZQBDOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClNO6PS/c18-16-9-15(27-14-3-1-2-13(21)8-14)5-4-12(16)6-7-17(19,10-20)11-25-26(22,23)24/h1-5,8-9,20-21H,6-7,10-11,19H2,(H2,22,23,24).
What are the key properties of [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 433.85 g/mol, XLogP of 2.93, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 59837338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).