[(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C26H22N6O7S — CID 53486730

About [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 53486730) has the molecular formula C26H22N6O7S and a molecular weight of 562.56 g/mol. Its IUPAC name is [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 53486730
• Molecular Formula: C26H22N6O7S
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.13
• IUPAC Name: [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(-c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N)c(=O)[nH]c2=O)CC1OC(C)=O
• InChI: InChI=1S/C26H22N6O7S/c1-13(33)37-12-20-19(38-14(2)34)8-21(39-20)32-11-18(24(35)31-26(32)36)22-16(9-27)23(29)30-25(17(22)10-28)40-15-6-4-3-5-7-15/h3-7,11,19-21H,8,12H2,1-2H3,(H2,29,30)(H,31,35,36)/t19?,20-,21-/m1/s1
• InChIKey: HDTFSNIUZYUYBW-RWLBOTFQSA-N
• XLogP: 1.86
• TPSA: 203.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 53486730) is [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(-c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N)c(=O)[nH]c2=O)CC1OC(C)=O.

What is the InChIKey of [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The InChIKey is HDTFSNIUZYUYBW-RWLBOTFQSA-N. The full InChI is InChI=1S/C26H22N6O7S/c1-13(33)37-12-20-19(38-14(2)34)8-21(39-20)32-11-18(24(35)31-26(32)36)22-16(9-27)23(29)30-25(17(22)10-28)40-15-6-4-3-5-7-15/h3-7,11,19-21H,8,12H2,1-2H3,(H2,29,30)(H,31,35,36)/t19?,20-,21-/m1/s1.

What are the key properties of [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

[(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 562.56 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3-acetyloxy-5-[5-(2-amino-3,5-dicyano-6-phenylsulfanyl-4-pyridinyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 53486730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).