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

C12H19N2O7PS — CID 126476629

IUPAC(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(CN[C@@H](CCS)C(=O)O)c1O
InChIInChI=1S/C12H19N2O7PS/c1-7-11(15)9(5-14-10(2-3-23)12(16)17)8(4-13-7)6-21-22(18,19)20/h4,10,14-15,23H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1
InChIKeyPXCMMZUTCUCUSM-JTQLQIEISA-N
MW366.33 g/mol
LogP0.57
Rot. Bonds9

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

(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid (PubChem CID 126476629) has the molecular formula C12H19N2O7PS and a molecular weight of 366.33 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid
PubChem CID126476629
Molecular FormulaC12H19N2O7PS
Molecular Weight366.33 g/mol
Exact Mass366.07
IUPAC Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(CN[C@@H](CCS)C(=O)O)c1O
InChIInChI=1S/C12H19N2O7PS/c1-7-11(15)9(5-14-10(2-3-23)12(16)17)8(4-13-7)6-21-22(18,19)20/h4,10,14-15,23H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1
InChIKeyPXCMMZUTCUCUSM-JTQLQIEISA-N
XLogP0.57
TPSA149.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.33
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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-methylsulfanylbutanoic acid
CID 5326963
(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid
CID 71768361
(2S,3R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-methylpentanoic acid
CID 46936443
[4-[(carbamoylamino)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 15160183
(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
(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
CID 137348001
(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-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl methyl hydrogen phosphate
CID 59068359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid (CID 126476629) is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid is Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CCS)C(=O)O)c1O.
What is the InChIKey of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid?
The InChIKey is PXCMMZUTCUCUSM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N2O7PS/c1-7-11(15)9(5-14-10(2-3-23)12(16)17)8(4-13-7)6-21-22(18,19)20/h4,10,14-15,23H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid?
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid has a molecular weight of 366.33 g/mol, XLogP of 0.57, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 126476629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).