bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

C8H16NO19P5 — CID 172708958

IUPACbis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILESCc1ncc(CO)c(C=O)c1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C8H9NO3.H7O16P5/c1-5-8(12)7(4-11)6(3-10)2-9-5;1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h2,4,10,12H,3H2,1H3;(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6)
InChIKeyDZFAADNUVVSYRK-UHFFFAOYSA-N
MW585.07 g/mol
LogP-0.06
Rot. Bonds10

About bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde (PubChem CID 172708958) has the molecular formula C8H16NO19P5 and a molecular weight of 585.07 g/mol. Its IUPAC name is bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde.

Molecular Properties

Compound Namebis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
PubChem CID172708958
Molecular FormulaC8H16NO19P5
Molecular Weight585.07 g/mol
Exact Mass584.90
IUPAC Namebis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILESCc1ncc(CO)c(C=O)c1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C8H9NO3.H7O16P5/c1-5-8(12)7(4-11)6(3-10)2-9-5;1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h2,4,10,12H,3H2,1H3;(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6)
InChIKeyDZFAADNUVVSYRK-UHFFFAOYSA-N
XLogP-0.06
TPSA334.30 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 5-0.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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 bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The IUPAC name of bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde (CID 172708958) is bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde.
What is the SMILES notation for bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The canonical SMILES for bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde is Cc1ncc(CO)c(C=O)c1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The InChIKey is DZFAADNUVVSYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.H7O16P5/c1-5-8(12)7(4-11)6(3-10)2-9-5;1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h2,4,10,12H,3H2,1H3;(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6).
What are the key properties of bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde has a molecular weight of 585.07 g/mol, XLogP of -0.06, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde is sourced from PubChem (CID 172708958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).