(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane

C51H53ClF2N8O13 — CID 164951979

About (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane

(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane (PubChem CID 164951979) has the molecular formula C51H53ClF2N8O13 and a molecular weight of 1059.48 g/mol. Its IUPAC name is (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane.

Molecular Properties

• Compound Name: (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane
• PubChem CID: 164951979
• Molecular Formula: C51H53ClF2N8O13
• Molecular Weight: 1059.48 g/mol
• Exact Mass: 1058.34
• IUPAC Name: (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane
• SMILES: CC(=O)O[C@@H](COC(=O)c1ccccc1)C(=O)O.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(C)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.O=C=O
• InChI: InChI=1S/C17H17FN4O2.C16H14ClFN4O2.C12H12O6.C5H10O.CO2/c1-8(2)13-14(9(3)5-6-19-13)22-15-11(16(23)21-17(22)24)7-12(18)10(4)20-15;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-8(13)18-10(11(14)15)7-17-12(16)9-5-3-2-4-6-9;1-5-3-2-4-6-5;2-1-3/h5-8H,1-4H3,(H,21,23,24);4-7H,1-3H3,(H,21,23,24);2-6,10H,7H2,1H3,(H,14,15);5H,2-4H2,1H3;/t;;10-;;/m..0../s1
• InChIKey: AQQQCURKHIEVMQ-NYARMHKXSA-N
• XLogP: 6.50
• TPSA: 294.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.48
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane?

The IUPAC name of (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane (CID 164951979) is (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane.

What is the SMILES notation for (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane?

The canonical SMILES for (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane is CC(=O)O[C@@H](COC(=O)c1ccccc1)C(=O)O.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(C)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.O=C=O.

What is the InChIKey of (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane?

The InChIKey is AQQQCURKHIEVMQ-NYARMHKXSA-N. The full InChI is InChI=1S/C17H17FN4O2.C16H14ClFN4O2.C12H12O6.C5H10O.CO2/c1-8(2)13-14(9(3)5-6-19-13)22-15-11(16(23)21-17(22)24)7-12(18)10(4)20-15;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-8(13)18-10(11(14)15)7-17-12(16)9-5-3-2-4-6-9;1-5-3-2-4-6-5;2-1-3/h5-8H,1-4H3,(H,21,23,24);4-7H,1-3H3,(H,21,23,24);2-6,10H,7H2,1H3,(H,14,15);5H,2-4H2,1H3;/t;;10-;;/m..0../s1.

What are the key properties of (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane?

(2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane has a molecular weight of 1059.48 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetyloxy-3-benzoyloxypropanoic acid;carbon dioxide;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-methyloxolane is sourced from PubChem (CID 164951979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).