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

C22H30NO5PS — CID 131953617

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-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](COCc2ccsc2)C3)C1
InChIInChI=1S/C22H30NO5PS/c23-22(15-28-29(24,25)26)7-5-21(11-22)20-4-3-18-9-16(1-2-19(18)10-20)12-27-13-17-6-8-30-14-17/h3-4,6,8,10,14,16,21H,1-2,5,7,9,11-13,15,23H2,(H2,24,25,26)/t16-,21+,22-/m1/s1
InChIKeyJSINUVSXPZTRLI-URZJWIJPSA-N
MW451.53 g/mol
LogP4.14
Rot. Bonds8

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

[(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953617) has the molecular formula C22H30NO5PS and a molecular weight of 451.53 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953617
Molecular FormulaC22H30NO5PS
Molecular Weight451.53 g/mol
Exact Mass451.16
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-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](COCc2ccsc2)C3)C1
InChIInChI=1S/C22H30NO5PS/c23-22(15-28-29(24,25)26)7-5-21(11-22)20-4-3-18-9-16(1-2-19(18)10-20)12-27-13-17-6-8-30-14-17/h3-4,6,8,10,14,16,21H,1-2,5,7,9,11-13,15,23H2,(H2,24,25,26)/t16-,21+,22-/m1/s1
InChIKeyJSINUVSXPZTRLI-URZJWIJPSA-N
XLogP4.14
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953617) is [(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-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](COCc2ccsc2)C3)C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is JSINUVSXPZTRLI-URZJWIJPSA-N. The full InChI is InChI=1S/C22H30NO5PS/c23-22(15-28-29(24,25)26)7-5-21(11-22)20-4-3-18-9-16(1-2-19(18)10-20)12-27-13-17-6-8-30-14-17/h3-4,6,8,10,14,16,21H,1-2,5,7,9,11-13,15,23H2,(H2,24,25,26)/t16-,21+,22-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 451.53 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-(thiophen-3-ylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).