actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol

C15H22Ac3ClNO4 — CID 59974131

IUPACactinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol
SMILESOC[C@H]1OC(Cl)C(NCCCc2ccccc2)C(O)C1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C15H22ClNO4.3Ac/c16-15-12(14(20)13(19)11(9-18)21-15)17-8-4-7-10-5-2-1-3-6-10;;;/h1-3,5-6,11-15,17-20H,4,7-9H2;;;/t11-,12?,13?,14?,15?;;;/m1.../s1
InChIKeySOTDBVSYRGKNFR-JIOXZZRZSA-N
MW996.80 g/mol
LogP0.26
Rot. Bonds6

About actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol

actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol (PubChem CID 59974131) has the molecular formula C15H22Ac3ClNO4 and a molecular weight of 996.80 g/mol. Its IUPAC name is actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol.

Molecular Properties

Compound Nameactinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol
PubChem CID59974131
Molecular FormulaC15H22Ac3ClNO4
Molecular Weight996.80 g/mol
Exact Mass996.21
IUPAC Nameactinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol
SMILESOC[C@H]1OC(Cl)C(NCCCc2ccccc2)C(O)C1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C15H22ClNO4.3Ac/c16-15-12(14(20)13(19)11(9-18)21-15)17-8-4-7-10-5-2-1-3-6-10;;;/h1-3,5-6,11-15,17-20H,4,7-9H2;;;/t11-,12?,13?,14?,15?;;;/m1.../s1
InChIKeySOTDBVSYRGKNFR-JIOXZZRZSA-N
XLogP0.26
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500996.80
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol
CID 177464578
(3R,4R,5R,6R)-3-(benzylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11565251
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-7-phenylheptanamide
CID 155119108
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenylpentoxy)oxan-3-yl]acetamide
CID 102065434
(3S,4R,5S,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140533952
(3R,4R,5R,6R)-3-[2-(2,6-dihydroxyphenyl)ethylamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140533940
2-[4-(4-phenylbutyl)phenyl]-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 59745013
(2R,3S,4R,5R)-2-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 56990927
(2R,3R,4R,5R)-2-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 70382401
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-phenylethyldisulfanyl)oxane-3,4,5-triol
CID 73353491

Frequently Asked Questions

What is the IUPAC name of actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol?
The IUPAC name of actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol (CID 59974131) is actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol.
What is the SMILES notation for actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol?
The canonical SMILES for actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol is OC[C@H]1OC(Cl)C(NCCCc2ccccc2)C(O)C1O.[Ac].[Ac].[Ac].
What is the InChIKey of actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol?
The InChIKey is SOTDBVSYRGKNFR-JIOXZZRZSA-N. The full InChI is InChI=1S/C15H22ClNO4.3Ac/c16-15-12(14(20)13(19)11(9-18)21-15)17-8-4-7-10-5-2-1-3-6-10;;;/h1-3,5-6,11-15,17-20H,4,7-9H2;;;/t11-,12?,13?,14?,15?;;;/m1.../s1.
What are the key properties of actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol?
actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol has a molecular weight of 996.80 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2R)-6-chloro-2-(hydroxymethyl)-5-(3-phenylpropylamino)oxane-3,4-diol is sourced from PubChem (CID 59974131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).