1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C27H39N8O10P — CID 10189962

About 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10189962) has the molecular formula C27H39N8O10P and a molecular weight of 666.63 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 10189962
• Molecular Formula: C27H39N8O10P
• Molecular Weight: 666.63 g/mol
• Exact Mass: 666.25
• IUPAC Name: 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O[C@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)N2CC(C)CC(C)C2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C27H39N8O10P/c1-14-6-15(2)9-33(8-14)46(40,42-11-18-22(38)23(41-3)26(44-18)34-5-4-19(37)32-27(34)39)45-16-7-20(43-17(16)10-36)35-13-31-21-24(28)29-12-30-25(21)35/h4-5,12-18,20,22-23,26,36,38H,6-11H2,1-3H3,(H2,28,29,30)(H,32,37,39)/t14?,15?,16-,17+,18+,20+,22+,23+,26+,46?/m0/s1
• InChIKey: HXHPWCIUXDVQCL-IMGHXFHNSA-N
• XLogP: -0.00
• TPSA: 231.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 10189962) is 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O[C@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)N2CC(C)CC(C)C2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is HXHPWCIUXDVQCL-IMGHXFHNSA-N. The full InChI is InChI=1S/C27H39N8O10P/c1-14-6-15(2)9-33(8-14)46(40,42-11-18-22(38)23(41-3)26(44-18)34-5-4-19(37)32-27(34)39)45-16-7-20(43-17(16)10-36)35-13-31-21-24(28)29-12-30-25(21)35/h4-5,12-18,20,22-23,26,36,38H,6-11H2,1-3H3,(H2,28,29,30)(H,32,37,39)/t14?,15?,16-,17+,18+,20+,22+,23+,26+,46?/m0/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 666.63 g/mol, XLogP of -0.00, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10189962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).