CID 131884369

C12H18NNaO8Sb — CID 131884369

IUPAC—
SMILESO=[Sb](O)(O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.[Na]
InChIInChI=1S/C12H16NO5.Na.2H2O.O.Sb/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7;;;;;/h2-5,8-17H,6H2;;2*1H2;;/q;;;;;+2/p-2/t8-,9-,10+,11-,12-;;;;;/m1...../s1
InChIKeyXSMDTYGGKCMSNR-XKNCYHABSA-L
MW449.03 g/mol
LogP-3.92
Rot. Bonds4

About CID 131884369

CID 131884369 (PubChem CID 131884369) has the molecular formula C12H18NNaO8Sb and a molecular weight of 449.03 g/mol.

Molecular Properties

Compound NameCID 131884369
PubChem CID131884369
Molecular FormulaC12H18NNaO8Sb
Molecular Weight449.03 g/mol
Exact Mass448.00
IUPAC Name—
SMILESO=[Sb](O)(O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.[Na]
InChIInChI=1S/C12H16NO5.Na.2H2O.O.Sb/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7;;;;;/h2-5,8-17H,6H2;;2*1H2;;/q;;;;;+2/p-2/t8-,9-,10+,11-,12-;;;;;/m1...../s1
InChIKeyXSMDTYGGKCMSNR-XKNCYHABSA-L
XLogP-3.92
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.03
LogP ≤ 5-3.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[hydroxy-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]stiboryl]oxy-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]stiboryl]oxy-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]stibinic acid
CID 16683100
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89146864
(2S,3S,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161461
(2R,3R,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161460
4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
CID 23424116
(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 674167
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527

Frequently Asked Questions

What is the IUPAC name of CID 131884369?
The IUPAC name of CID 131884369 (CID 131884369) is not available.
What is the SMILES notation for CID 131884369?
The canonical SMILES for CID 131884369 is O=[Sb](O)(O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.[Na].
What is the InChIKey of CID 131884369?
The InChIKey is XSMDTYGGKCMSNR-XKNCYHABSA-L. The full InChI is InChI=1S/C12H16NO5.Na.2H2O.O.Sb/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7;;;;;/h2-5,8-17H,6H2;;2*1H2;;/q;;;;;+2/p-2/t8-,9-,10+,11-,12-;;;;;/m1...../s1.
What are the key properties of CID 131884369?
CID 131884369 has a molecular weight of 449.03 g/mol, XLogP of -3.92, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131884369 is sourced from PubChem (CID 131884369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).