sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride

C22H28N3NaO11P+ — CID 175606704

IUPACsodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.[H-].[Na+]
InChIInChI=1S/C11H12N2O2.C11H14NO9P.Na.H/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;;/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);;/q;;+1;-1/p+1/t;7-,8-,9-,10-;;/m.1../s1
InChIKeyJIUXJRGYBAEODO-ZDLUYTGYSA-O
MW564.44 g/mol
LogP-3.36
Rot. Bonds8

About sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride

sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride (PubChem CID 175606704) has the molecular formula C22H28N3NaO11P+ and a molecular weight of 564.44 g/mol. Its IUPAC name is sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride
PubChem CID175606704
Molecular FormulaC22H28N3NaO11P+
Molecular Weight564.44 g/mol
Exact Mass564.14
IUPAC Namesodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.[H-].[Na+]
InChIInChI=1S/C11H12N2O2.C11H14NO9P.Na.H/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;;/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);;/q;;+1;-1/p+1/t;7-,8-,9-,10-;;/m.1../s1
InChIKeyJIUXJRGYBAEODO-ZDLUYTGYSA-O
XLogP-3.36
TPSA236.74 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 5-3.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride with MolForge

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 158129132
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 170650207
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 156789250
[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium;[(1S)-1-carboxy-2-methylpropyl]azanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 162348665
[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91746274
[(2S,3R,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46936370
[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 157274250
methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 162496773
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride?
The IUPAC name of sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride (CID 175606704) is sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride.
What is the SMILES notation for sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride?
The canonical SMILES for sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride is NC(Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.[H-].[Na+].
What is the InChIKey of sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride?
The InChIKey is JIUXJRGYBAEODO-ZDLUYTGYSA-O. The full InChI is InChI=1S/C11H12N2O2.C11H14NO9P.Na.H/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;;/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);;/q;;+1;-1/p+1/t;7-,8-,9-,10-;;/m.1../s1.
What are the key properties of sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride?
sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride has a molecular weight of 564.44 g/mol, XLogP of -3.36, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride is sourced from PubChem (CID 175606704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).