[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C25H34NO6P — CID 131953626

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOc1ccc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cc1
InChIInChI=1S/C25H34NO6P/c1-30-24-8-3-18(4-9-24)15-31-16-19-2-5-21-13-22(7-6-20(21)12-19)23-10-11-25(26,14-23)17-32-33(27,28)29/h3-4,6-9,13,19,23H,2,5,10-12,14-17,26H2,1H3,(H2,27,28,29)/t19-,23+,25-/m1/s1
InChIKeyULNFEWXZLLVANY-HFRGRHLUSA-N
MW475.52 g/mol
LogP4.09
Rot. Bonds9

About [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953626) has the molecular formula C25H34NO6P and a molecular weight of 475.52 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953626
Molecular FormulaC25H34NO6P
Molecular Weight475.52 g/mol
Exact Mass475.21
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOc1ccc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cc1
InChIInChI=1S/C25H34NO6P/c1-30-24-8-3-18(4-9-24)15-31-16-19-2-5-21-13-22(7-6-20(21)12-19)23-10-11-25(26,14-23)17-32-33(27,28)29/h3-4,6-9,13,19,23H,2,5,10-12,14-17,26H2,1H3,(H2,27,28,29)/t19-,23+,25-/m1/s1
InChIKeyULNFEWXZLLVANY-HFRGRHLUSA-N
XLogP4.09
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.09
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-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953626) is [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is COc1ccc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cc1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is ULNFEWXZLLVANY-HFRGRHLUSA-N. The full InChI is InChI=1S/C25H34NO6P/c1-30-24-8-3-18(4-9-24)15-31-16-19-2-5-21-13-22(7-6-20(21)12-19)23-10-11-25(26,14-23)17-32-33(27,28)29/h3-4,6-9,13,19,23H,2,5,10-12,14-17,26H2,1H3,(H2,27,28,29)/t19-,23+,25-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 475.52 g/mol, XLogP of 4.09, 9 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-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).