[4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

C16H19N2O7P — CID 15920035

IUPAC[4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(C2NCCc3cc(O)c(O)cc32)c1O
InChIInChI=1S/C16H19N2O7P/c1-8-16(21)14(10(6-18-8)7-25-26(22,23)24)15-11-5-13(20)12(19)4-9(11)2-3-17-15/h4-6,15,17,19-21H,2-3,7H2,1H3,(H2,22,23,24)
InChIKeyCSZAPGPAJBWYGQ-UHFFFAOYSA-N
MW382.31 g/mol
LogP1.35
Rot. Bonds4

About [4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

[4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 15920035) has the molecular formula C16H19N2O7P and a molecular weight of 382.31 g/mol. Its IUPAC name is [4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID15920035
Molecular FormulaC16H19N2O7P
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC Name[4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(C2NCCc3cc(O)c(O)cc32)c1O
InChIInChI=1S/C16H19N2O7P/c1-8-16(21)14(10(6-18-8)7-25-26(22,23)24)15-11-5-13(20)12(19)4-9(11)2-3-17-15/h4-6,15,17,19-21H,2-3,7H2,1H3,(H2,22,23,24)
InChIKeyCSZAPGPAJBWYGQ-UHFFFAOYSA-N
XLogP1.35
TPSA152.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.31
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 [4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 15920035) is [4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(C2NCCc3cc(O)c(O)cc32)c1O.
What is the InChIKey of [4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is CSZAPGPAJBWYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O7P/c1-8-16(21)14(10(6-18-8)7-25-26(22,23)24)15-11-5-13(20)12(19)4-9(11)2-3-17-15/h4-6,15,17,19-21H,2-3,7H2,1H3,(H2,22,23,24).
What are the key properties of [4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
[4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 382.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 15920035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).