6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C17H19N2O9P — CID 15920032

IUPAC6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)Cc3cc(O)c(O)cc32)c1O
InChIInChI=1S/C17H19N2O9P/c1-7-16(22)14(9(5-18-7)6-28-29(25,26)27)15-10-4-13(21)12(20)3-8(10)2-11(19-15)17(23)24/h3-5,11,15,19-22H,2,6H2,1H3,(H,23,24)(H2,25,26,27)
InChIKeySDDDPLSPVHSPMC-UHFFFAOYSA-N
MW426.32 g/mol
LogP0.80
Rot. Bonds5

About 6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 15920032) has the molecular formula C17H19N2O9P and a molecular weight of 426.32 g/mol. Its IUPAC name is 6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID15920032
Molecular FormulaC17H19N2O9P
Molecular Weight426.32 g/mol
Exact Mass426.08
IUPAC Name6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)Cc3cc(O)c(O)cc32)c1O
InChIInChI=1S/C17H19N2O9P/c1-7-16(22)14(9(5-18-7)6-28-29(25,26)27)15-10-4-13(21)12(20)3-8(10)2-11(19-15)17(23)24/h3-5,11,15,19-22H,2,6H2,1H3,(H,23,24)(H2,25,26,27)
InChIKeySDDDPLSPVHSPMC-UHFFFAOYSA-N
XLogP0.80
TPSA189.67 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 15920032) is 6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is Cc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)Cc3cc(O)c(O)cc32)c1O.
What is the InChIKey of 6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is SDDDPLSPVHSPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O9P/c1-7-16(22)14(9(5-18-7)6-28-29(25,26)27)15-10-4-13(21)12(20)3-8(10)2-11(19-15)17(23)24/h3-5,11,15,19-22H,2,6H2,1H3,(H,23,24)(H2,25,26,27).
What are the key properties of 6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 426.32 g/mol, XLogP of 0.80, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-1-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 15920032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).