6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H36FN3O12S — CID 78069845

About 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 78069845) has the molecular formula C28H36FN3O12S and a molecular weight of 657.67 g/mol. Its IUPAC name is 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 78069845
• Molecular Formula: C28H36FN3O12S
• Molecular Weight: 657.67 g/mol
• Exact Mass: 657.20
• IUPAC Name: 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)OC1OC(C(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C28H36FN3O12S/c1-13(2)20-18(21(14-5-7-15(29)8-6-14)31-28(30-20)32(3)45(4,41)42)10-9-16(33)11-17(34)12-19(35)43-27-24(38)22(36)23(37)25(44-27)26(39)40/h5-10,13,16-17,22-25,27,33-34,36-38H,11-12H2,1-4H3,(H,39,40)
• InChIKey: AWGDNYJLUILGBY-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 237.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.67
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 78069845) is 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)OC1OC(C(=O)O)C(O)C(O)C1O.

What is the InChIKey of 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is AWGDNYJLUILGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O12S/c1-13(2)20-18(21(14-5-7-15(29)8-6-14)31-28(30-20)32(3)45(4,41)42)10-9-16(33)11-17(34)12-19(35)43-27-24(38)22(36)23(37)25(44-27)26(39)40/h5-10,13,16-17,22-25,27,33-34,36-38H,11-12H2,1-4H3,(H,39,40).

What are the key properties of 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 657.67 g/mol, XLogP of -0.25, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 78069845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).