5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid)

C23H27F6N5O8S — CID 86639751

About 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid)

5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86639751) has the molecular formula C23H27F6N5O8S and a molecular weight of 647.55 g/mol. Its IUPAC name is 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86639751
• Molecular Formula: C23H27F6N5O8S
• Molecular Weight: 647.55 g/mol
• Exact Mass: 647.15
• IUPAC Name: 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(C)c(-c2cc(SCCC(=O)NC[C@H](O)CN)nc(N)n2)cc1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N5O4S.2C2HF3O2/c1-10-5-11(2)14(18(27)28)6-13(10)15-7-17(24-19(21)23-15)29-4-3-16(26)22-9-12(25)8-20;2*3-2(4,5)1(6)7/h5-7,12,25H,3-4,8-9,20H2,1-2H3,(H,22,26)(H,27,28)(H2,21,23,24);2*(H,6,7)/t12-;;/m1../s1
• InChIKey: IPWOFKOLMHWLDS-CURYUGHLSA-N
• XLogP: 2.23
• TPSA: 239.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.55
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid) (CID 86639751) is 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C)c(-c2cc(SCCC(=O)NC[C@H](O)CN)nc(N)n2)cc1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IPWOFKOLMHWLDS-CURYUGHLSA-N. The full InChI is InChI=1S/C19H25N5O4S.2C2HF3O2/c1-10-5-11(2)14(18(27)28)6-13(10)15-7-17(24-19(21)23-15)29-4-3-16(26)22-9-12(25)8-20;2*3-2(4,5)1(6)7/h5-7,12,25H,3-4,8-9,20H2,1-2H3,(H,22,26)(H,27,28)(H2,21,23,24);2*(H,6,7)/t12-;;/m1../s1.

What are the key properties of 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid)?

5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 647.55 g/mol, XLogP of 2.23, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86639751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).