1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C24H34N3O7P — CID 142418810

About 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 142418810) has the molecular formula C24H34N3O7P and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 142418810
• Molecular Formula: C24H34N3O7P
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.21
• IUPAC Name: 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: C=C(OC(C)C)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1C)Oc1ccccc1
• InChI: InChI=1S/C24H34N3O7P/c1-15(2)32-19(6)18(5)26-35(30,34-20-10-8-7-9-11-20)31-14-21-16(3)17(4)23(33-21)27-13-12-22(28)25-24(27)29/h7-13,15-18,21,23H,6,14H2,1-5H3,(H,26,30)(H,25,28,29)/t16-,17-,18-,21+,23+,35?/m0/s1
• InChIKey: QRFLOBUBGORVHL-JPTZCZFJSA-N
• XLogP: 3.83
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 142418810) is 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is C=C(OC(C)C)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1C)Oc1ccccc1.

What is the InChIKey of 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is QRFLOBUBGORVHL-JPTZCZFJSA-N. The full InChI is InChI=1S/C24H34N3O7P/c1-15(2)32-19(6)18(5)26-35(30,34-20-10-8-7-9-11-20)31-14-21-16(3)17(4)23(33-21)27-13-12-22(28)25-24(27)29/h7-13,15-18,21,23H,6,14H2,1-5H3,(H,26,30)(H,25,28,29)/t16-,17-,18-,21+,23+,35?/m0/s1.

What are the key properties of 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 507.52 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4S,5S)-3,4-dimethyl-5-[[phenoxy-[[(2S)-3-propan-2-yloxybut-3-en-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 142418810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).