6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H24NO11P — CID 129098470

IUPAC6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCNc1cc(COP(=O)(O)OC)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C16H24NO11P/c1-3-17-9-6-8(7-26-29(23,24)25-2)4-5-10(9)27-16-13(20)11(18)12(19)14(28-16)15(21)22/h4-6,11-14,16-20H,3,7H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMKFHLNOIBRMXMB-UHFFFAOYSA-N
MW437.34 g/mol
LogP-0.35
Rot. Bonds9

About 6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 129098470) has the molecular formula C16H24NO11P and a molecular weight of 437.34 g/mol. Its IUPAC name is 6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID129098470
Molecular FormulaC16H24NO11P
Molecular Weight437.34 g/mol
Exact Mass437.11
IUPAC Name6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCNc1cc(COP(=O)(O)OC)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C16H24NO11P/c1-3-17-9-6-8(7-26-29(23,24)25-2)4-5-10(9)27-16-13(20)11(18)12(19)14(28-16)15(21)22/h4-6,11-14,16-20H,3,7H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMKFHLNOIBRMXMB-UHFFFAOYSA-N
XLogP-0.35
TPSA184.24 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166799703
6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162024797
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
(2S,3S,4S,5R,6S)-6-[2-(butanoylamino)-4-[1-(4-methylpenta-1,3-dien-2-ylamino)ethenoxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163935368
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 159705126
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
CID 102186808
(2S,3S,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381673

Frequently Asked Questions

What is the IUPAC name of 6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 129098470) is 6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCNc1cc(COP(=O)(O)OC)ccc1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MKFHLNOIBRMXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO11P/c1-3-17-9-6-8(7-26-29(23,24)25-2)4-5-10(9)27-16-13(20)11(18)12(19)14(28-16)15(21)22/h4-6,11-14,16-20H,3,7H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 437.34 g/mol, XLogP of -0.35, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 129098470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).