2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid

C7H8N2O7P2 — CID 101154329

IUPAC2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NC1P(=O)(O)OP1(=O)O
InChIInChI=1S/C7H8N2O7P2/c10-6(11)4-2-1-3-8-5(4)9-7-17(12,13)16-18(7,14)15/h1-3,7H,(H,8,9)(H,10,11)(H,12,13)(H,14,15)
InChIKeyVADVPPSWVIFMNC-UHFFFAOYSA-N
MW294.10 g/mol
LogP0.88
Rot. Bonds3

About 2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid

2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid (PubChem CID 101154329) has the molecular formula C7H8N2O7P2 and a molecular weight of 294.10 g/mol. Its IUPAC name is 2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid
PubChem CID101154329
Molecular FormulaC7H8N2O7P2
Molecular Weight294.10 g/mol
Exact Mass293.98
IUPAC Name2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1NC1P(=O)(O)OP1(=O)O
InChIInChI=1S/C7H8N2O7P2/c10-6(11)4-2-1-3-8-5(4)9-7-17(12,13)16-18(7,14)15/h1-3,7H,(H,8,9)(H,10,11)(H,12,13)(H,14,15)
InChIKeyVADVPPSWVIFMNC-UHFFFAOYSA-N
XLogP0.88
TPSA146.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid (CID 101154329) is 2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1NC1P(=O)(O)OP1(=O)O.
What is the InChIKey of 2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is VADVPPSWVIFMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O7P2/c10-6(11)4-2-1-3-8-5(4)9-7-17(12,13)16-18(7,14)15/h1-3,7H,(H,8,9)(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid?
2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 294.10 g/mol, XLogP of 0.88, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dihydroxy-2,4-dioxo-1,2λ5,4λ5-oxadiphosphetan-3-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 101154329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).