2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione

C89H102N12O33 — CID 160635146

About 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione

2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione (PubChem CID 160635146) has the molecular formula C89H102N12O33 and a molecular weight of 1867.85 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione
• PubChem CID: 160635146
• Molecular Formula: C89H102N12O33
• Molecular Weight: 1867.85 g/mol
• Exact Mass: 1866.67
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione
• SMILES: C#C[C@@]1(C)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(C)=O)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(C)=O)C(=O)OCC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O.O=c1cc[nH]c(=O)[nH]1
• InChI: InChI=1S/C31H36N4O10.C29H36N2O10.C25H26N4O11.C4H4N2O2/c1-6-30(5)23(45-26(25(30)44-20(4)37)35-16-13-24(38)33-29(35)41)18-43-31(19(3)36,27(39)42-7-2)17-21-9-11-22(12-10-21)34-15-8-14-32-28(34)40;1-7-28(6)23(41-25(40-20(5)34)24(28)39-19(4)33)17-38-29(18(3)32,26(35)37-8-2)16-21-10-12-22(13-11-21)31-15-9-14-30-27(31)36;1-2-24(38)16(40-19(18(24)31)29-11-8-17(30)27-23(29)37)13-39-25(20(32)33,21(34)35)12-14-4-6-15(7-5-14)28-10-3-9-26-22(28)36;7-3-1-2-5-4(8)6-3/h1,9-13,16,23,25-26H,7-8,14-15,17-18H2,2-5H3,(H,32,40)(H,33,38,41);1,10-13,23-25H,8-9,14-17H2,2-6H3,(H,30,36);1,4-8,11,16,18-19,31,38H,3,9-10,12-13H2,(H,26,36)(H,32,33)(H,34,35)(H,27,30,37);1-2H,(H2,5,6,7,8)/t23-,25+,26-,30+,31?;23-,24+,25?,28+,29?;16-,18+,19-,24-;/m111./s1
• InChIKey: RILDDUAMJMQDSS-YHMQYQBESA-N
• XLogP: 0.30
• TPSA: 608.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.85
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione (CID 160635146) is 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione.

What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione is C#C[C@@]1(C)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(C)=O)C(=O)OCC)OC(OC(C)=O)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(C)=O)C(=O)OCC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O.O=c1cc[nH]c(=O)[nH]1.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione?

The InChIKey is RILDDUAMJMQDSS-YHMQYQBESA-N. The full InChI is InChI=1S/C31H36N4O10.C29H36N2O10.C25H26N4O11.C4H4N2O2/c1-6-30(5)23(45-26(25(30)44-20(4)37)35-16-13-24(38)33-29(35)41)18-43-31(19(3)36,27(39)42-7-2)17-21-9-11-22(12-10-21)34-15-8-14-32-28(34)40;1-7-28(6)23(41-25(40-20(5)34)24(28)39-19(4)33)17-38-29(18(3)32,26(35)37-8-2)16-21-10-12-22(13-11-21)31-15-9-14-30-27(31)36;1-2-24(38)16(40-19(18(24)31)29-11-8-17(30)27-23(29)37)13-39-25(20(32)33,21(34)35)12-14-4-6-15(7-5-14)28-10-3-9-26-22(28)36;7-3-1-2-5-4(8)6-3/h1,9-13,16,23,25-26H,7-8,14-15,17-18H2,2-5H3,(H,32,40)(H,33,38,41);1,10-13,23-25H,8-9,14-17H2,2-6H3,(H,30,36);1,4-8,11,16,18-19,31,38H,3,9-10,12-13H2,(H,26,36)(H,32,33)(H,34,35)(H,27,30,37);1-2H,(H2,5,6,7,8)/t23-,25+,26-,30+,31?;23-,24+,25?,28+,29?;16-,18+,19-,24-;/m111./s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione?

2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione has a molecular weight of 1867.85 g/mol, XLogP of 0.30, 31 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R)-4,5-diacetyloxy-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]butanoate;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 160635146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).