ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

C18H25N4O9P — CID 157477127

IUPACethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
SMILESCCOC(=O)C(C)CCO[P@@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C18H25N4O9P/c1-4-27-16(25)11(2)6-8-28-32(26)29-10-13-15(31-32)18(3,20-21-19)17(30-13)22-7-5-12(23)9-14(22)24/h5,7,11,13,15,17H,4,6,8-10H2,1-3H3/t11?,13-,15-,17-,18-,32+/m1/s1
InChIKeyDBXZPZWWFLPSGX-SDBJWNAUSA-N
MW472.39 g/mol
LogP2.22
Rot. Bonds8

About ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (PubChem CID 157477127) has the molecular formula C18H25N4O9P and a molecular weight of 472.39 g/mol. Its IUPAC name is ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
PubChem CID157477127
Molecular FormulaC18H25N4O9P
Molecular Weight472.39 g/mol
Exact Mass472.14
IUPAC Nameethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
SMILESCCOC(=O)C(C)CCO[P@@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C18H25N4O9P/c1-4-27-16(25)11(2)6-8-28-32(26)29-10-13-15(31-32)18(3,20-21-19)17(30-13)22-7-5-12(23)9-14(22)24/h5,7,11,13,15,17H,4,6,8-10H2,1-3H3/t11?,13-,15-,17-,18-,32+/m1/s1
InChIKeyDBXZPZWWFLPSGX-SDBJWNAUSA-N
XLogP2.22
TPSA166.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The IUPAC name of ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (CID 157477127) is ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.
What is the SMILES notation for ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The canonical SMILES for ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is CCOC(=O)C(C)CCO[P@@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1.
What is the InChIKey of ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The InChIKey is DBXZPZWWFLPSGX-SDBJWNAUSA-N. The full InChI is InChI=1S/C18H25N4O9P/c1-4-27-16(25)11(2)6-8-28-32(26)29-10-13-15(31-32)18(3,20-21-19)17(30-13)22-7-5-12(23)9-14(22)24/h5,7,11,13,15,17H,4,6,8-10H2,1-3H3/t11?,13-,15-,17-,18-,32+/m1/s1.
What are the key properties of ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate has a molecular weight of 472.39 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S,4aR,6R,7R,7aS)-7-azido-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is sourced from PubChem (CID 157477127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).