(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

C11H17N2O9P — CID 87882652

IUPAC(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(C=O)c1O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H10NO6P.C3H7NO3/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;4-2(1-5)3(6)7/h2-3,11H,4H2,1H3,(H2,12,13,14);2,5H,1,4H2,(H,6,7)/t;2-/m.0/s1
InChIKeyBRGCBVRXIYVAPU-WNQIDUERSA-N
MW352.24 g/mol
LogP-1.09
Rot. Bonds6

About (2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate (PubChem CID 87882652) has the molecular formula C11H17N2O9P and a molecular weight of 352.24 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
PubChem CID87882652
Molecular FormulaC11H17N2O9P
Molecular Weight352.24 g/mol
Exact Mass352.07
IUPAC Name(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(C=O)c1O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H10NO6P.C3H7NO3/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;4-2(1-5)3(6)7/h2-3,11H,4H2,1H3,(H2,12,13,14);2,5H,1,4H2,(H,6,7)/t;2-/m.0/s1
InChIKeyBRGCBVRXIYVAPU-WNQIDUERSA-N
XLogP-1.09
TPSA200.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate (CID 87882652) is (2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(C=O)c1O.N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The InChIKey is BRGCBVRXIYVAPU-WNQIDUERSA-N. The full InChI is InChI=1S/C8H10NO6P.C3H7NO3/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;4-2(1-5)3(6)7/h2-3,11H,4H2,1H3,(H2,12,13,14);2,5H,1,4H2,(H,6,7)/t;2-/m.0/s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate has a molecular weight of 352.24 g/mol, XLogP of -1.09, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate is sourced from PubChem (CID 87882652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).