propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate

C18H26FN2O9P — CID 158187724

IUPACpropan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate
SMILESCC(C)OC(=O)C[C@@H](F)CO[P@@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1
InChIInChI=1S/C18H26FN2O9P/c1-10(2)28-15(24)6-11(19)8-26-31(25)27-9-13-16(30-31)18(3,20)17(29-13)21-5-4-12(22)7-14(21)23/h4-5,10-11,13,16-17H,6-9,20H2,1-3H3/t11-,13-,16-,17-,18-,31+/m1/s1
InChIKeyXZLJJRPNTCSXKT-CTKUABKASA-N
MW464.38 g/mol
LogP0.96
Rot. Bonds7

About propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate

propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate (PubChem CID 158187724) has the molecular formula C18H26FN2O9P and a molecular weight of 464.38 g/mol. Its IUPAC name is propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate
PubChem CID158187724
Molecular FormulaC18H26FN2O9P
Molecular Weight464.38 g/mol
Exact Mass464.14
IUPAC Namepropan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate
SMILESCC(C)OC(=O)C[C@@H](F)CO[P@@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1
InChIInChI=1S/C18H26FN2O9P/c1-10(2)28-15(24)6-11(19)8-26-31(25)27-9-13-16(30-31)18(3,20)17(29-13)21-5-4-12(22)7-14(21)23/h4-5,10-11,13,16-17H,6-9,20H2,1-3H3/t11-,13-,16-,17-,18-,31+/m1/s1
InChIKeyXZLJJRPNTCSXKT-CTKUABKASA-N
XLogP0.96
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate?
The IUPAC name of propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate (CID 158187724) is propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate.
What is the SMILES notation for propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate?
The canonical SMILES for propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate is CC(C)OC(=O)C[C@@H](F)CO[P@@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1.
What is the InChIKey of propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate?
The InChIKey is XZLJJRPNTCSXKT-CTKUABKASA-N. The full InChI is InChI=1S/C18H26FN2O9P/c1-10(2)28-15(24)6-11(19)8-26-31(25)27-9-13-16(30-31)18(3,20)17(29-13)21-5-4-12(22)7-14(21)23/h4-5,10-11,13,16-17H,6-9,20H2,1-3H3/t11-,13-,16-,17-,18-,31+/m1/s1.
What are the key properties of propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate?
propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate has a molecular weight of 464.38 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-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]-3-fluorobutanoate is sourced from PubChem (CID 158187724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).