2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H35N4O9P — CID 121245902

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 121245902) has the molecular formula C25H35N4O9P and a molecular weight of 566.55 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 121245902
• Molecular Formula: C25H35N4O9P
• Molecular Weight: 566.55 g/mol
• Exact Mass: 566.21
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C[C@]1(COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2ccccc2)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H35N4O9P/c1-6-25(20(31)19(30)21(37-25)29-13-12-18(26)27-23(29)33)15-36-39(34,38-17-10-8-7-9-11-17)28-16(2)22(32)35-14-24(3,4)5/h6-13,16,19-21,30-31H,1,14-15H2,2-5H3,(H,28,34)(H2,26,27,33)/t16-,19+,20-,21+,25+,39?/m0/s1
• InChIKey: AQVUFDBYNBCTRL-QQZGJOOZSA-N
• XLogP: 1.77
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 121245902) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C[C@]1(COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2ccccc2)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is AQVUFDBYNBCTRL-QQZGJOOZSA-N. The full InChI is InChI=1S/C25H35N4O9P/c1-6-25(20(31)19(30)21(37-25)29-13-12-18(26)27-23(29)33)15-36-39(34,38-17-10-8-7-9-11-17)28-16(2)22(32)35-14-24(3,4)5/h6-13,16,19-21,30-31H,1,14-15H2,2-5H3,(H,28,34)(H2,26,27,33)/t16-,19+,20-,21+,25+,39?/m0/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 566.55 g/mol, XLogP of 1.77, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 121245902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).