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

C23H25ClNO6PS — CID 56947075

IUPAC[2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(Sc2cccc(Oc3ccccc3)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C23H25ClNO6PS/c24-22-14-21(10-9-17(22)11-12-23(25,15-26)16-30-32(27,28)29)33-20-8-4-7-19(13-20)31-18-5-2-1-3-6-18/h1-10,13-14,26H,11-12,15-16,25H2,(H2,27,28,29)
InChIKeyBZVUYJGCYLMFGX-UHFFFAOYSA-N
MW509.95 g/mol
LogP5.02
Rot. Bonds11

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

[2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 56947075) has the molecular formula C23H25ClNO6PS and a molecular weight of 509.95 g/mol. Its IUPAC name is [2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID56947075
Molecular FormulaC23H25ClNO6PS
Molecular Weight509.95 g/mol
Exact Mass509.08
IUPAC Name[2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(Sc2cccc(Oc3ccccc3)c2)cc1Cl)COP(=O)(O)O
InChIInChI=1S/C23H25ClNO6PS/c24-22-14-21(10-9-17(22)11-12-23(25,15-26)16-30-32(27,28)29)33-20-8-4-7-19(13-20)31-18-5-2-1-3-6-18/h1-10,13-14,26H,11-12,15-16,25H2,(H2,27,28,29)
InChIKeyBZVUYJGCYLMFGX-UHFFFAOYSA-N
XLogP5.02
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.02
H-Bond Donors ≤ 54
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-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 56947075) is [2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(Sc2cccc(Oc3ccccc3)c2)cc1Cl)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is BZVUYJGCYLMFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClNO6PS/c24-22-14-21(10-9-17(22)11-12-23(25,15-26)16-30-32(27,28)29)33-20-8-4-7-19(13-20)31-18-5-2-1-3-6-18/h1-10,13-14,26H,11-12,15-16,25H2,(H2,27,28,29).
What are the key properties of [2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 509.95 g/mol, XLogP of 5.02, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[2-chloro-4-(3-phenoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 56947075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).