[(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate

C20H32NO7P — CID 118877302

IUPAC[(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCCCCOC[C@@H]1COc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2O1
InChIInChI=1S/C20H32NO7P/c1-2-3-4-9-25-12-17-13-26-19-10-15(5-6-18(19)28-17)16-7-8-20(21,11-16)14-27-29(22,23)24/h5-6,10,16-17H,2-4,7-9,11-14,21H2,1H3,(H2,22,23,24)/t16-,17+,20+/m0/s1
InChIKeyXFNWLBLKUWRFPE-SQGPQFPESA-N
MW429.45 g/mol
LogP3.11
Rot. Bonds10

About [(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 118877302) has the molecular formula C20H32NO7P and a molecular weight of 429.45 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID118877302
Molecular FormulaC20H32NO7P
Molecular Weight429.45 g/mol
Exact Mass429.19
IUPAC Name[(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCCCCOC[C@@H]1COc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2O1
InChIInChI=1S/C20H32NO7P/c1-2-3-4-9-25-12-17-13-26-19-10-15(5-6-18(19)28-17)16-7-8-20(21,11-16)14-27-29(22,23)24/h5-6,10,16-17H,2-4,7-9,11-14,21H2,1H3,(H2,22,23,24)/t16-,17+,20+/m0/s1
InChIKeyXFNWLBLKUWRFPE-SQGPQFPESA-N
XLogP3.11
TPSA120.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.11
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-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate (CID 118877302) is [(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate is CCCCCOC[C@@H]1COc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2O1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is XFNWLBLKUWRFPE-SQGPQFPESA-N. The full InChI is InChI=1S/C20H32NO7P/c1-2-3-4-9-25-12-17-13-26-19-10-15(5-6-18(19)28-17)16-7-8-20(21,11-16)14-27-29(22,23)24/h5-6,10,16-17H,2-4,7-9,11-14,21H2,1H3,(H2,22,23,24)/t16-,17+,20+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 429.45 g/mol, XLogP of 3.11, 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-[(2R)-2-(pentoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 118877302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).