1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate

C47H64N6O20 — CID 159608917

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate (PubChem CID 159608917) has the molecular formula C47H64N6O20 and a molecular weight of 1033.05 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate
• PubChem CID: 159608917
• Molecular Formula: C47H64N6O20
• Molecular Weight: 1033.05 g/mol
• Exact Mass: 1032.42
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate
• SMILES: CC/C=C\CCC(=O)OCC1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O.CC/C=C\CCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2OC(C)(C)OC21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N2O7.C16H22N2O7.C12H16N2O6/c1-4-5-6-7-8-14(23)25-11-12-15-16(28-19(2,3)27-15)17(26-12)21-10-9-13(22)20-18(21)24;1-2-3-4-5-6-12(20)24-9-10-13(21)14(22)15(25-10)18-8-7-11(19)17-16(18)23;1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h5-6,9-10,12,15-17H,4,7-8,11H2,1-3H3,(H,20,22,24);3-4,7-8,10,13-15,21-22H,2,5-6,9H2,1H3,(H,17,19,23);3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/b6-5-;4-3-;/t12-,15?,16?,17-;10?,13?,14?,15-;6-,8-,9-,10-/m111/s1
• InChIKey: MMKSETFMAHSOIR-JPLUZEOESA-N
• XLogP: -0.36
• TPSA: 342.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.05
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate (CID 159608917) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate is CC/C=C\CCC(=O)OCC1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O.CC/C=C\CCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2OC(C)(C)OC21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate?

The InChIKey is MMKSETFMAHSOIR-JPLUZEOESA-N. The full InChI is InChI=1S/C19H26N2O7.C16H22N2O7.C12H16N2O6/c1-4-5-6-7-8-14(23)25-11-12-15-16(28-19(2,3)27-15)17(26-12)21-10-9-13(22)20-18(21)24;1-2-3-4-5-6-12(20)24-9-10-13(21)14(22)15(25-10)18-8-7-11(19)17-16(18)23;1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h5-6,9-10,12,15-17H,4,7-8,11H2,1-3H3,(H,20,22,24);3-4,7-8,10,13-15,21-22H,2,5-6,9H2,1H3,(H,17,19,23);3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/b6-5-;4-3-;/t12-,15?,16?,17-;10?,13?,14?,15-;6-,8-,9-,10-/m111/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate?

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate has a molecular weight of 1033.05 g/mol, XLogP of -0.36, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate is sourced from PubChem (CID 159608917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).