[(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one

C58H94N6O27P2S — CID 167624510

About [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one

[(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 167624510) has the molecular formula C58H94N6O27P2S and a molecular weight of 1402.43 g/mol. Its IUPAC name is [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
• PubChem CID: 167624510
• Molecular Formula: C58H94N6O27P2S
• Molecular Weight: 1402.43 g/mol
• Exact Mass: 1401.54
• IUPAC Name: [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@H](COCC(C)=O)[C@@H](OC(C)C)[C@H]1OC.CO[C@@H]1[C@H](OC(C)C)[C@@H](COCS(C)(=O)=O)O[C@H]1n1ccc(=O)[nH]c1=O.CO[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@]2(CC2CP(=O)(O)O)[C@H]1OC(C)C.[2H]/C(=C\P(C)(=O)O)[C@H]1OC[C@H](OC)[C@@H]1OC(C)C
• InChI: InChI=1S/C17H26N2O6.C15H23N2O8P.C15H24N2O8S.C11H21O5P/c1-10(2)24-15-13(9-23-8-11(3)20)25-17(16(15)22-5)19-7-6-14(21)18-12(19)4;1-8(2)24-12-11(23-3)13(17-5-4-10(18)16-14(17)19)25-15(12)6-9(15)7-26(20,21)22;1-9(2)24-12-10(7-23-8-26(4,20)21)25-14(13(12)22-3)17-6-5-11(18)16-15(17)19;1-8(2)16-11-9(5-6-17(4,12)13)15-7-10(11)14-3/h6-7,10,13,15-17H,4,8-9H2,1-3,5H3,(H,18,21);4-5,8-9,11-13H,6-7H2,1-3H3,(H,16,18,19)(H2,20,21,22);5-6,9-10,12-14H,7-8H2,1-4H3,(H,16,18,19);5-6,8-11H,7H2,1-4H3,(H,12,13)/b;;;6-5+/t13-,15-,16-,17-;9?,11-,12+,13-,15-;10-,12-,13-,14-;9-,10+,11-/m1111/s1/i;;;5D
• InChIKey: MXFCJGDRBRCSHE-REBZMMEUSA-N
• XLogP: 1.22
• TPSA: 417.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.43
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?

The IUPAC name of [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 167624510) is [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one.

What is the SMILES notation for [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?

The canonical SMILES for [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one is C=C1NC(=O)C=CN1[C@@H]1O[C@H](COCC(C)=O)[C@@H](OC(C)C)[C@H]1OC.CO[C@@H]1[C@H](OC(C)C)[C@@H](COCS(C)(=O)=O)O[C@H]1n1ccc(=O)[nH]c1=O.CO[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@]2(CC2CP(=O)(O)O)[C@H]1OC(C)C.[2H]/C(=C\P(C)(=O)O)[C@H]1OC[C@H](OC)[C@@H]1OC(C)C.

What is the InChIKey of [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?

The InChIKey is MXFCJGDRBRCSHE-REBZMMEUSA-N. The full InChI is InChI=1S/C17H26N2O6.C15H23N2O8P.C15H24N2O8S.C11H21O5P/c1-10(2)24-15-13(9-23-8-11(3)20)25-17(16(15)22-5)19-7-6-14(21)18-12(19)4;1-8(2)24-12-11(23-3)13(17-5-4-10(18)16-14(17)19)25-15(12)6-9(15)7-26(20,21)22;1-9(2)24-12-10(7-23-8-26(4,20)21)25-14(13(12)22-3)17-6-5-11(18)16-15(17)19;1-8(2)16-11-9(5-6-17(4,12)13)15-7-10(11)14-3/h6-7,10,13,15-17H,4,8-9H2,1-3,5H3,(H,18,21);4-5,8-9,11-13H,6-7H2,1-3H3,(H,16,18,19)(H2,20,21,22);5-6,9-10,12-14H,7-8H2,1-4H3,(H,16,18,19);5-6,8-11H,7H2,1-4H3,(H,12,13)/b;;;6-5+/t13-,15-,16-,17-;9?,11-,12+,13-,15-;10-,12-,13-,14-;9-,10+,11-/m1111/s1/i;;;5D.

What are the key properties of [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?

[(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 1402.43 g/mol, XLogP of 1.22, 27 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-deuterio-2-[(2R,3R,4S)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methylphosphinic acid;[(3R,5R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-methoxy-7-propan-2-yloxy-4-oxaspiro[2.4]heptan-2-yl]methylphosphonic acid;1-[(2R,3R,4R,5R)-3-methoxy-5-(methylsulfonylmethoxymethyl)-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-methoxy-5-(2-oxopropoxymethyl)-4-propan-2-yloxyoxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 167624510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).