1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione

C12H15N4O7P — CID 159919174

IUPAC1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
SMILESCOP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C12H15N4O7P/c1-12(14-15-13)10-8(6-21-24(19,20-2)23-10)22-11(12)16-4-3-7(17)5-9(16)18/h3-4,8,10-11H,5-6H2,1-2H3/t8-,10-,11-,12-,24?/m1/s1
InChIKeyNYEFLXMFQKXNDS-FDWVOXHFSA-N
MW358.25 g/mol
LogP1.27
Rot. Bonds3

About 1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione

1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione (PubChem CID 159919174) has the molecular formula C12H15N4O7P and a molecular weight of 358.25 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
PubChem CID159919174
Molecular FormulaC12H15N4O7P
Molecular Weight358.25 g/mol
Exact Mass358.07
IUPAC Name1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
SMILESCOP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C12H15N4O7P/c1-12(14-15-13)10-8(6-21-24(19,20-2)23-10)22-11(12)16-4-3-7(17)5-9(16)18/h3-4,8,10-11H,5-6H2,1-2H3/t8-,10-,11-,12-,24?/m1/s1
InChIKeyNYEFLXMFQKXNDS-FDWVOXHFSA-N
XLogP1.27
TPSA140.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione (CID 159919174) is 1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione is COP1(=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 1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione?
The InChIKey is NYEFLXMFQKXNDS-FDWVOXHFSA-N. The full InChI is InChI=1S/C12H15N4O7P/c1-12(14-15-13)10-8(6-21-24(19,20-2)23-10)22-11(12)16-4-3-7(17)5-9(16)18/h3-4,8,10-11H,5-6H2,1-2H3/t8-,10-,11-,12-,24?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione?
1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione has a molecular weight of 358.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aS)-7-azido-2-methoxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione is sourced from PubChem (CID 159919174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).