bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium

C18H24N2O9P+ — CID 69100000

IUPACbis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium
SMILESCc1ncc(COCO[P+](=O)OCOCc2cnc(C)c(O)c2CO)c(CO)c1O
InChIInChI=1S/C18H23N2O9P/c1-11-17(23)15(5-21)13(3-19-11)7-26-9-28-30(25)29-10-27-8-14-4-20-12(2)18(24)16(14)6-22/h3-4,21-22H,5-10H2,1-2H3,(H-,23,24)/p+1
InChIKeyVJOCTFAFARLDPM-UHFFFAOYSA-O
MW443.37 g/mol
LogP1.83
Rot. Bonds12

About bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium

bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium (PubChem CID 69100000) has the molecular formula C18H24N2O9P+ and a molecular weight of 443.37 g/mol. Its IUPAC name is bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium
PubChem CID69100000
Molecular FormulaC18H24N2O9P+
Molecular Weight443.37 g/mol
Exact Mass443.12
IUPAC Namebis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium
SMILESCc1ncc(COCO[P+](=O)OCOCc2cnc(C)c(O)c2CO)c(CO)c1O
InChIInChI=1S/C18H23N2O9P/c1-11-17(23)15(5-21)13(3-19-11)7-26-9-28-30(25)29-10-27-8-14-4-20-12(2)18(24)16(14)6-22/h3-4,21-22H,5-10H2,1-2H3,(H-,23,24)/p+1
InChIKeyVJOCTFAFARLDPM-UHFFFAOYSA-O
XLogP1.83
TPSA160.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium?
The IUPAC name of bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium (CID 69100000) is bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium.
What is the SMILES notation for bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium?
The canonical SMILES for bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium is Cc1ncc(COCO[P+](=O)OCOCc2cnc(C)c(O)c2CO)c(CO)c1O.
What is the InChIKey of bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium?
The InChIKey is VJOCTFAFARLDPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N2O9P/c1-11-17(23)15(5-21)13(3-19-11)7-26-9-28-30(25)29-10-27-8-14-4-20-12(2)18(24)16(14)6-22/h3-4,21-22H,5-10H2,1-2H3,(H-,23,24)/p+1.
What are the key properties of bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium?
bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium has a molecular weight of 443.37 g/mol, XLogP of 1.83, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium is sourced from PubChem (CID 69100000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).