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

C16H20N2O9P+ — CID 69100108

IUPACbis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium
SMILESCc1ncc(C(O)O[P+](=O)OC(O)c2cnc(C)c(O)c2CO)c(CO)c1O
InChIInChI=1S/C16H19N2O9P/c1-7-13(21)11(5-19)9(3-17-7)15(23)26-28(25)27-16(24)10-4-18-8(2)14(22)12(10)6-20/h3-4,15-16,19-20,23-24H,5-6H2,1-2H3,(H-,21,22)/p+1
InChIKeyMQFZQQIWSLBMOV-UHFFFAOYSA-O
MW415.32 g/mol
LogP0.86
Rot. Bonds8

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

bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium (PubChem CID 69100108) has the molecular formula C16H20N2O9P+ and a molecular weight of 415.32 g/mol. Its IUPAC name is bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium
PubChem CID69100108
Molecular FormulaC16H20N2O9P+
Molecular Weight415.32 g/mol
Exact Mass415.09
IUPAC Namebis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium
SMILESCc1ncc(C(O)O[P+](=O)OC(O)c2cnc(C)c(O)c2CO)c(CO)c1O
InChIInChI=1S/C16H19N2O9P/c1-7-13(21)11(5-19)9(3-17-7)15(23)26-28(25)27-16(24)10-4-18-8(2)14(22)12(10)6-20/h3-4,15-16,19-20,23-24H,5-6H2,1-2H3,(H-,21,22)/p+1
InChIKeyMQFZQQIWSLBMOV-UHFFFAOYSA-O
XLogP0.86
TPSA182.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500415.32
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[1,1-difluoro-2-hydroxy-2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]phosphonic acid
CID 69434839
bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethoxy]-oxophosphanium
CID 69100000
[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-methylphosphinic acid
CID 21352219
1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone
CID 23342911
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
ethyl 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate
CID 45097237
(E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid
CID 54591031
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
5-[3-(dimethylamino)-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propoxy]-5-oxopentanoic acid
CID 71361112
1-hydroxy-1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]butan-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 53236170
5-ethynyl-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 13491773
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl phosphate
CID 24794348

Frequently Asked Questions

What is the IUPAC name of bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium?
The IUPAC name of bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium (CID 69100108) is bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium.
What is the SMILES notation for bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium?
The canonical SMILES for bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium is Cc1ncc(C(O)O[P+](=O)OC(O)c2cnc(C)c(O)c2CO)c(CO)c1O.
What is the InChIKey of bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium?
The InChIKey is MQFZQQIWSLBMOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N2O9P/c1-7-13(21)11(5-19)9(3-17-7)15(23)26-28(25)27-16(24)10-4-18-8(2)14(22)12(10)6-20/h3-4,15-16,19-20,23-24H,5-6H2,1-2H3,(H-,21,22)/p+1.
What are the key properties of bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium?
bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium has a molecular weight of 415.32 g/mol, XLogP of 0.86, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium is sourced from PubChem (CID 69100108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).