N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid

C13H19N2O8P — CID 166512104

IUPACN-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid
SMILESCOCC12CO[C@H](C(N3C=CC(=O)CC3=O)O1)[C@H]2NP(=O)(O)OC
InChIInChI=1S/C13H19N2O8P/c1-20-6-13-7-22-10(11(13)14-24(18,19)21-2)12(23-13)15-4-3-8(16)5-9(15)17/h3-4,10-12H,5-7H2,1-2H3,(H2,14,18,19)/t10-,11+,12?,13?/m0/s1
InChIKeyJJVHVMHSFVUPJB-ZFDZMSFRSA-N
MW362.28 g/mol
LogP-0.85
Rot. Bonds6

About N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid

N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid (PubChem CID 166512104) has the molecular formula C13H19N2O8P and a molecular weight of 362.28 g/mol. Its IUPAC name is N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid.

Molecular Properties

Compound NameN-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid
PubChem CID166512104
Molecular FormulaC13H19N2O8P
Molecular Weight362.28 g/mol
Exact Mass362.09
IUPAC NameN-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid
SMILESCOCC12CO[C@H](C(N3C=CC(=O)CC3=O)O1)[C@H]2NP(=O)(O)OC
InChIInChI=1S/C13H19N2O8P/c1-20-6-13-7-22-10(11(13)14-24(18,19)21-2)12(23-13)15-4-3-8(16)5-9(15)17/h3-4,10-12H,5-7H2,1-2H3,(H2,14,18,19)/t10-,11+,12?,13?/m0/s1
InChIKeyJJVHVMHSFVUPJB-ZFDZMSFRSA-N
XLogP-0.85
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid?
The IUPAC name of N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid (CID 166512104) is N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid.
What is the SMILES notation for N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid?
The canonical SMILES for N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid is COCC12CO[C@H](C(N3C=CC(=O)CC3=O)O1)[C@H]2NP(=O)(O)OC.
What is the InChIKey of N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid?
The InChIKey is JJVHVMHSFVUPJB-ZFDZMSFRSA-N. The full InChI is InChI=1S/C13H19N2O8P/c1-20-6-13-7-22-10(11(13)14-24(18,19)21-2)12(23-13)15-4-3-8(16)5-9(15)17/h3-4,10-12H,5-7H2,1-2H3,(H2,14,18,19)/t10-,11+,12?,13?/m0/s1.
What are the key properties of N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid?
N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid has a molecular weight of 362.28 g/mol, XLogP of -0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid is sourced from PubChem (CID 166512104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).