(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate

C24H26N4O10 — CID 139033176

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate
SMILESCC(Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)[n+]1cc(NC(=O)Nc2ccc(O)cc2)on1
InChIInChI=1S/C24H25N4O10/c1-12(28-11-17(38-27-28)26-24(35)25-14-4-6-15(29)7-5-14)10-13-2-8-16(9-3-13)36-23-20(32)18(30)19(31)21(37-23)22(33)34/h2-9,11-12,18-21,23,30-32H,10H2,1H3,(H2,26,33,34,35)/q-1/p+1/t12?,18-,19-,20+,21-,23+/m0/s1
InChIKeyWTUJCHZJAQXNKF-WOFGHVAPSA-O
MW530.49 g/mol
LogP-0.95
Rot. Bonds8

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate (PubChem CID 139033176) has the molecular formula C24H26N4O10 and a molecular weight of 530.49 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate
PubChem CID139033176
Molecular FormulaC24H26N4O10
Molecular Weight530.49 g/mol
Exact Mass530.16
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate
SMILESCC(Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)[n+]1cc(NC(=O)Nc2ccc(O)cc2)on1
InChIInChI=1S/C24H25N4O10/c1-12(28-11-17(38-27-28)26-24(35)25-14-4-6-15(29)7-5-14)10-13-2-8-16(9-3-13)36-23-20(32)18(30)19(31)21(37-23)22(33)34/h2-9,11-12,18-21,23,30-32H,10H2,1H3,(H2,26,33,34,35)/q-1/p+1/t12?,18-,19-,20+,21-,23+/m0/s1
InChIKeyWTUJCHZJAQXNKF-WOFGHVAPSA-O
XLogP-0.95
TPSA210.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate (CID 139033176) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate is CC(Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)[n+]1cc(NC(=O)Nc2ccc(O)cc2)on1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate?
The InChIKey is WTUJCHZJAQXNKF-WOFGHVAPSA-O. The full InChI is InChI=1S/C24H25N4O10/c1-12(28-11-17(38-27-28)26-24(35)25-14-4-6-15(29)7-5-14)10-13-2-8-16(9-3-13)36-23-20(32)18(30)19(31)21(37-23)22(33)34/h2-9,11-12,18-21,23,30-32H,10H2,1H3,(H2,26,33,34,35)/q-1/p+1/t12?,18-,19-,20+,21-,23+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate has a molecular weight of 530.49 g/mol, XLogP of -0.95, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-[(4-hydroxyphenyl)carbamoylamino]oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 139033176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).