propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

C18H28N3O8P — CID 157263559

IUPACpropan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
SMILESCc1ccn([C@@H]2O[C@@H]3CO[P@](=O)(OCCCC(=O)OC(C)C)O[C@H]3[C@@]2(C)N)c(=O)n1
InChIInChI=1S/C18H28N3O8P/c1-11(2)27-14(22)6-5-9-25-30(24)26-10-13-15(29-30)18(4,19)16(28-13)21-8-7-12(3)20-17(21)23/h7-8,11,13,15-16H,5-6,9-10,19H2,1-4H3/t13-,15-,16-,18-,30+/m1/s1
InChIKeyMYSBYDCTKZWJOD-XDWXQWKISA-N
MW445.41 g/mol
LogP1.44
Rot. Bonds7

About propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (PubChem CID 157263559) has the molecular formula C18H28N3O8P and a molecular weight of 445.41 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
PubChem CID157263559
Molecular FormulaC18H28N3O8P
Molecular Weight445.41 g/mol
Exact Mass445.16
IUPAC Namepropan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
SMILESCc1ccn([C@@H]2O[C@@H]3CO[P@](=O)(OCCCC(=O)OC(C)C)O[C@H]3[C@@]2(C)N)c(=O)n1
InChIInChI=1S/C18H28N3O8P/c1-11(2)27-14(22)6-5-9-25-30(24)26-10-13-15(29-30)18(4,19)16(28-13)21-8-7-12(3)20-17(21)23/h7-8,11,13,15-16H,5-6,9-10,19H2,1-4H3/t13-,15-,16-,18-,30+/m1/s1
InChIKeyMYSBYDCTKZWJOD-XDWXQWKISA-N
XLogP1.44
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?
The IUPAC name of propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (CID 157263559) is propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.
What is the SMILES notation for propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?
The canonical SMILES for propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is Cc1ccn([C@@H]2O[C@@H]3CO[P@](=O)(OCCCC(=O)OC(C)C)O[C@H]3[C@@]2(C)N)c(=O)n1.
What is the InChIKey of propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?
The InChIKey is MYSBYDCTKZWJOD-XDWXQWKISA-N. The full InChI is InChI=1S/C18H28N3O8P/c1-11(2)27-14(22)6-5-9-25-30(24)26-10-13-15(29-30)18(4,19)16(28-13)21-8-7-12(3)20-17(21)23/h7-8,11,13,15-16H,5-6,9-10,19H2,1-4H3/t13-,15-,16-,18-,30+/m1/s1.
What are the key properties of propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?
propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate has a molecular weight of 445.41 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-7-amino-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is sourced from PubChem (CID 157263559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).