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

C20H33N4O10P — CID 175677829

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

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-propan-2-ylperoxyphosphoryl]amino]propanoate (PubChem CID 175677829) has the molecular formula C20H33N4O10P and a molecular weight of 520.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-propan-2-ylperoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-propan-2-ylperoxyphosphoryl]amino]propanoate
• PubChem CID: 175677829
• Molecular Formula: C20H33N4O10P
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-propan-2-ylperoxyphosphoryl]amino]propanoate
• SMILES: C=C[C@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)OOC(C)C)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H33N4O10P/c1-7-20(16(26)15(25)17(32-20)24-9-8-14(21)22-19(24)28)10-30-35(29,34-33-12(4)5)23-13(6)18(27)31-11(2)3/h7-9,11-13,15-17,25-26H,1,10H2,2-6H3,(H,23,29)(H2,21,22,28)/t13-,15+,16-,17+,20+,35?/m0/s1
• InChIKey: BBGUDFABXXWSBJ-RNICMGRSSA-N
• XLogP: 0.41
• TPSA: 193.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-propan-2-ylperoxyphosphoryl]amino]propanoate (CID 175677829) is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-propan-2-ylperoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is BBGUDFABXXWSBJ-RNICMGRSSA-N. The full InChI is InChI=1S/C20H33N4O10P/c1-7-20(16(26)15(25)17(32-20)24-9-8-14(21)22-19(24)28)10-30-35(29,34-33-12(4)5)23-13(6)18(27)31-11(2)3/h7-9,11-13,15-17,25-26H,1,10H2,2-6H3,(H,23,29)(H2,21,22,28)/t13-,15+,16-,17+,20+,35?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-propan-2-ylperoxyphosphoryl]amino]propanoate has a molecular weight of 520.48 g/mol, XLogP of 0.41, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-propan-2-ylperoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 175677829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).