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

C14H19N4O7P — CID 159982585

IUPAC1-[(4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
SMILESCCCOP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C14H19N4O7P/c1-3-6-22-26(21)23-8-10-12(25-26)14(2,16-17-15)13(24-10)18-5-4-9(19)7-11(18)20/h4-5,10,12-13H,3,6-8H2,1-2H3/t10-,12-,13-,14-,26?/m1/s1
InChIKeyOFYOOCZYMSSYCM-KKUXBQGDSA-N
MW386.30 g/mol
LogP2.05
Rot. Bonds5

About 1-[(4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propoxy-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-7-methyl-2-oxo-2-propoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione (PubChem CID 159982585) has the molecular formula C14H19N4O7P and a molecular weight of 386.30 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propoxy-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-7-methyl-2-oxo-2-propoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
PubChem CID159982585
Molecular FormulaC14H19N4O7P
Molecular Weight386.30 g/mol
Exact Mass386.10
IUPAC Name1-[(4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
SMILESCCCOP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C14H19N4O7P/c1-3-6-22-26(21)23-8-10-12(25-26)14(2,16-17-15)13(24-10)18-5-4-9(19)7-11(18)20/h4-5,10,12-13H,3,6-8H2,1-2H3/t10-,12-,13-,14-,26?/m1/s1
InChIKeyOFYOOCZYMSSYCM-KKUXBQGDSA-N
XLogP2.05
TPSA140.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.05
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-7-methyl-2-oxo-2-propoxy-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-7-methyl-2-oxo-2-propoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione (CID 159982585) is 1-[(4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propoxy-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-7-methyl-2-oxo-2-propoxy-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-7-methyl-2-oxo-2-propoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione is CCCOP1(=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-7-methyl-2-oxo-2-propoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione?
The InChIKey is OFYOOCZYMSSYCM-KKUXBQGDSA-N. The full InChI is InChI=1S/C14H19N4O7P/c1-3-6-22-26(21)23-8-10-12(25-26)14(2,16-17-15)13(24-10)18-5-4-9(19)7-11(18)20/h4-5,10,12-13H,3,6-8H2,1-2H3/t10-,12-,13-,14-,26?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propoxy-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-7-methyl-2-oxo-2-propoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione has a molecular weight of 386.30 g/mol, XLogP of 2.05, 5 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-7-methyl-2-oxo-2-propoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione is sourced from PubChem (CID 159982585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).