(E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine

C23H36FN4O6P3S — CID 161252015

About (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine

(E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine (PubChem CID 161252015) has the molecular formula C23H36FN4O6P3S and a molecular weight of 608.55 g/mol. Its IUPAC name is (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine.

Molecular Properties

• Compound Name: (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine
• PubChem CID: 161252015
• Molecular Formula: C23H36FN4O6P3S
• Molecular Weight: 608.55 g/mol
• Exact Mass: 608.16
• IUPAC Name: (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](C[C@H](CC(=O)O)OPP)OP.CN
• InChI: InChI=1S/C22H31FN3O6P3S.CH5N/c1-13(2)20-18(10-9-16(31-33)11-17(32-35-34)12-19(27)28)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)36(4,29)30;1-2/h5-10,13,16-17,35H,11-12,33-34H2,1-4H3,(H,27,28);2H2,1H3/b10-9+;/t16-,17-;/m1./s1
• InChIKey: VBJVNSDEMMZAOA-DHMAKVBVSA-N
• XLogP: 4.20
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine?

The IUPAC name of (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine (CID 161252015) is (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine.

What is the SMILES notation for (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine?

The canonical SMILES for (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](C[C@H](CC(=O)O)OPP)OP.CN.

What is the InChIKey of (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine?

The InChIKey is VBJVNSDEMMZAOA-DHMAKVBVSA-N. The full InChI is InChI=1S/C22H31FN3O6P3S.CH5N/c1-13(2)20-18(10-9-16(31-33)11-17(32-35-34)12-19(27)28)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)36(4,29)30;1-2/h5-10,13,16-17,35H,11-12,33-34H2,1-4H3,(H,27,28);2H2,1H3/b10-9+;/t16-,17-;/m1./s1.

What are the key properties of (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine?

(E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine has a molecular weight of 608.55 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-3-(diphosphanyloxy)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-phosphanyloxyhept-6-enoic acid;methanamine is sourced from PubChem (CID 161252015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).