1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione

C58H98N9O14P3S — CID 160523487

About 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione (PubChem CID 160523487) has the molecular formula C58H98N9O14P3S and a molecular weight of 1270.46 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
• PubChem CID: 160523487
• Molecular Formula: C58H98N9O14P3S
• Molecular Weight: 1270.46 g/mol
• Exact Mass: 1269.62
• IUPAC Name: 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
• SMILES: C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC=C(C)C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC=C(C)C)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC=C(C)C)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H34N3O5P.C19H32N3O5P.C19H32N3O4PS/c1-13(2)7-9-21-11-14-12-23(20(26)22-18(14)25)19-17(27-3)16(24)15(28-19)8-10-29(4,5)6;1-12(2)6-8-20-10-13-11-22(19(26)21-17(13)25)18-16(24)15(23)14(27-18)7-9-28(3,4)5;1-12(2)6-8-20-10-13-11-22(19(28)21-17(13)25)18-16(24)15(23)14(26-18)7-9-27(3,4)5/h7,12,15-17,19,21,24H,4,8-11H2,1-3,5-6H3,(H,22,25,26);6,11,14-16,18,20,23-24H,3,7-10H2,1-2,4-5H3,(H,21,25,26);6,11,14-16,18,20,23-24H,3,7-10H2,1-2,4-5H3,(H,21,25,28)/t15-,16-,17-,19-;2*14-,15-,16-,18-/m111/s1
• InChIKey: QUOZVGNZUBKDNT-DELNDATOSA-N
• XLogP: 2.96
• TPSA: 321.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.46
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione (CID 160523487) is 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione is C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC=C(C)C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC=C(C)C)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC=C(C)C)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione?

The InChIKey is QUOZVGNZUBKDNT-DELNDATOSA-N. The full InChI is InChI=1S/C20H34N3O5P.C19H32N3O5P.C19H32N3O4PS/c1-13(2)7-9-21-11-14-12-23(20(26)22-18(14)25)19-17(27-3)16(24)15(28-19)8-10-29(4,5)6;1-12(2)6-8-20-10-13-11-22(19(26)21-17(13)25)18-16(24)15(23)14(27-18)7-9-28(3,4)5;1-12(2)6-8-20-10-13-11-22(19(28)21-17(13)25)18-16(24)15(23)14(26-18)7-9-27(3,4)5/h7,12,15-17,19,21,24H,4,8-11H2,1-3,5-6H3,(H,22,25,26);6,11,14-16,18,20,23-24H,3,7-10H2,1-2,4-5H3,(H,21,25,26);6,11,14-16,18,20,23-24H,3,7-10H2,1-2,4-5H3,(H,21,25,28)/t15-,16-,17-,19-;2*14-,15-,16-,18-/m111/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione has a molecular weight of 1270.46 g/mol, XLogP of 2.96, 25 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 160523487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).