[(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C23H32NO6PS — CID 138106746

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](OCCOCc2cccs2)C3)C1
InChIInChI=1S/C23H32NO6PS/c24-23(16-30-31(25,26)27)8-7-20(14-23)18-3-4-19-13-21(6-5-17(19)12-18)29-10-9-28-15-22-2-1-11-32-22/h1-4,11-12,20-21H,5-10,13-16,24H2,(H2,25,26,27)/t20-,21+,23+/m0/s1
InChIKeyBHIHYIPPEVFATQ-QZNHQXDQSA-N
MW481.55 g/mol
LogP3.91
Rot. Bonds10

About [(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 138106746) has the molecular formula C23H32NO6PS and a molecular weight of 481.55 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID138106746
Molecular FormulaC23H32NO6PS
Molecular Weight481.55 g/mol
Exact Mass481.17
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](OCCOCc2cccs2)C3)C1
InChIInChI=1S/C23H32NO6PS/c24-23(16-30-31(25,26)27)8-7-20(14-23)18-3-4-19-13-21(6-5-17(19)12-18)29-10-9-28-15-22-2-1-11-32-22/h1-4,11-12,20-21H,5-10,13-16,24H2,(H2,25,26,27)/t20-,21+,23+/m0/s1
InChIKeyBHIHYIPPEVFATQ-QZNHQXDQSA-N
XLogP3.91
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 138106746) is [(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is N[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](OCCOCc2cccs2)C3)C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is BHIHYIPPEVFATQ-QZNHQXDQSA-N. The full InChI is InChI=1S/C23H32NO6PS/c24-23(16-30-31(25,26)27)8-7-20(14-23)18-3-4-19-13-21(6-5-17(19)12-18)29-10-9-28-15-22-2-1-11-32-22/h1-4,11-12,20-21H,5-10,13-16,24H2,(H2,25,26,27)/t20-,21+,23+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 481.55 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-[2-(thiophen-2-ylmethoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 138106746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).