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

C19H30NO5P — CID 131953678

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C19H30NO5P/c1-24-9-7-14-2-3-16-11-17(5-4-15(16)10-14)18-6-8-19(20,12-18)13-25-26(21,22)23/h4-5,11,14,18H,2-3,6-10,12-13,20H2,1H3,(H2,21,22,23)/t14-,18-,19+/m0/s1
InChIKeyFWYZNCDCDHDYPQ-ZOCIIQOWSA-N
MW383.43 g/mol
LogP2.90
Rot. Bonds7

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

[(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953678) has the molecular formula C19H30NO5P and a molecular weight of 383.43 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953678
Molecular FormulaC19H30NO5P
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C19H30NO5P/c1-24-9-7-14-2-3-16-11-17(5-4-15(16)10-14)18-6-8-19(20,12-18)13-25-26(21,22)23/h4-5,11,14,18H,2-3,6-10,12-13,20H2,1H3,(H2,21,22,23)/t14-,18-,19+/m0/s1
InChIKeyFWYZNCDCDHDYPQ-ZOCIIQOWSA-N
XLogP2.90
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953678) is [(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-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-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is COCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is FWYZNCDCDHDYPQ-ZOCIIQOWSA-N. The full InChI is InChI=1S/C19H30NO5P/c1-24-9-7-14-2-3-16-11-17(5-4-15(16)10-14)18-6-8-19(20,12-18)13-25-26(21,22)23/h4-5,11,14,18H,2-3,6-10,12-13,20H2,1H3,(H2,21,22,23)/t14-,18-,19+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 383.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).