2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)

C13H25ClN2O10Pt — CID 140666646

IUPAC2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)
SMILESC[NH-].C[NH-].O=C(O)C(Cl)(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.[Pt+2]
InChIInChI=1S/C11H17ClO10.2CH4N.Pt/c12-11(9(17)18,10(19)20)1-2-21-8-7(16)6(15)5(14)4(3-13)22-8;2*1-2;/h4-8,13-16H,1-3H2,(H,17,18)(H,19,20);2*2H,1H3;/q;2*-1;+2/t4-,5-,6+,7-,8?;;;/m1.../s1
InChIKeyJKIMWEBXPHWKOA-DUNLUGFTSA-N
MW599.88 g/mol
LogP-1.33
Rot. Bonds7

About 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)

2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+) (PubChem CID 140666646) has the molecular formula C13H25ClN2O10Pt and a molecular weight of 599.88 g/mol. Its IUPAC name is 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+).

Molecular Properties

Compound Name2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)
PubChem CID140666646
Molecular FormulaC13H25ClN2O10Pt
Molecular Weight599.88 g/mol
Exact Mass599.08
IUPAC Name2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)
SMILESC[NH-].C[NH-].O=C(O)C(Cl)(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.[Pt+2]
InChIInChI=1S/C11H17ClO10.2CH4N.Pt/c12-11(9(17)18,10(19)20)1-2-21-8-7(16)6(15)5(14)4(3-13)22-8;2*1-2;/h4-8,13-16H,1-3H2,(H,17,18)(H,19,20);2*2H,1H3;/q;2*-1;+2/t4-,5-,6+,7-,8?;;;/m1.../s1
InChIKeyJKIMWEBXPHWKOA-DUNLUGFTSA-N
XLogP-1.33
TPSA221.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.88
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+) with MolForge

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Related Compounds

2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446
[(1R,2R)-2-azanidylcyclohexyl]azanide;2-chloro-2-[3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanedioic acid;platinum(2+)
CID 140666650
3,3-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 175889172
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22868258
(3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58618503
4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 118348546
4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 54212773
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)?
The IUPAC name of 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+) (CID 140666646) is 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+).
What is the SMILES notation for 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)?
The canonical SMILES for 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+) is C[NH-].C[NH-].O=C(O)C(Cl)(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.[Pt+2].
What is the InChIKey of 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)?
The InChIKey is JKIMWEBXPHWKOA-DUNLUGFTSA-N. The full InChI is InChI=1S/C11H17ClO10.2CH4N.Pt/c12-11(9(17)18,10(19)20)1-2-21-8-7(16)6(15)5(14)4(3-13)22-8;2*1-2;/h4-8,13-16H,1-3H2,(H,17,18)(H,19,20);2*2H,1H3;/q;2*-1;+2/t4-,5-,6+,7-,8?;;;/m1.../s1.
What are the key properties of 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+)?
2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+) has a molecular weight of 599.88 g/mol, XLogP of -1.33, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid;methylazanide;platinum(2+) is sourced from PubChem (CID 140666646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).