(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid

C12H19N2O8P — CID 71768361

IUPAC(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(CN[C@H](C(=O)O)[C@@H](C)O)c1O
InChIInChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1
InChIKeyIZWQBQLGLAKRMN-XCBNKYQSSA-N
MW350.26 g/mol
LogP-0.37
Rot. Bonds8

About (2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid (PubChem CID 71768361) has the molecular formula C12H19N2O8P and a molecular weight of 350.26 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid
PubChem CID71768361
Molecular FormulaC12H19N2O8P
Molecular Weight350.26 g/mol
Exact Mass350.09
IUPAC Name(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(CN[C@H](C(=O)O)[C@@H](C)O)c1O
InChIInChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1
InChIKeyIZWQBQLGLAKRMN-XCBNKYQSSA-N
XLogP-0.37
TPSA169.44 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-methylpentanoic acid
CID 46936443
3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]propanoic acid
CID 1947
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid
CID 126476629
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid
CID 5326963
(1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid
CID 156583309
(3R,4R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclohexa-1,5-diene-1-carboxylic acid
CID 91936960
(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 24977562
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
methyl 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylbutanoate
CID 116686269
copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate
CID 135539769
(2S,4Z,6E)-2-amino-5-hydroxy-7-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]hepta-4,6-dienoic acid
CID 5289139
(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 87882652

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid (CID 71768361) is (2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid is Cc1ncc(COP(=O)(O)O)c(CN[C@H](C(=O)O)[C@@H](C)O)c1O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid?
The InChIKey is IZWQBQLGLAKRMN-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid has a molecular weight of 350.26 g/mol, XLogP of -0.37, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid is sourced from PubChem (CID 71768361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).