butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C24H38N7O10P — CID 25153167

About butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 25153167) has the molecular formula C24H38N7O10P and a molecular weight of 615.58 g/mol. Its IUPAC name is butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 25153167
• Molecular Formula: C24H38N7O10P
• Molecular Weight: 615.58 g/mol
• Exact Mass: 615.24
• IUPAC Name: butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(/C=C/C1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N[C@H](C)C(=O)OCCCC
• InChI: InChI=1S/C24H38N7O10P/c1-5-7-12-39-21(35)15(3)27-42(38,28-16(4)22(36)40-13-8-6-2)14-10-24(29-30-25)19(34)18(33)20(41-24)31-11-9-17(32)26-23(31)37/h9-11,14-16,18-20,33-34H,5-8,12-13H2,1-4H3,(H,26,32,37)(H2,27,28,38)/b14-10+/t15-,16+,18-,19+,20-,24?,42?/m1/s1
• InChIKey: LPVQAAXRTZRMTE-DLFQAHSNSA-N
• XLogP: 1.14
• TPSA: 247.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.58
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 25153167) is butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(/C=C/C1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N[C@H](C)C(=O)OCCCC.

What is the InChIKey of butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is LPVQAAXRTZRMTE-DLFQAHSNSA-N. The full InChI is InChI=1S/C24H38N7O10P/c1-5-7-12-39-21(35)15(3)27-42(38,28-16(4)22(36)40-13-8-6-2)14-10-24(29-30-25)19(34)18(33)20(41-24)31-11-9-17(32)26-23(31)37/h9-11,14-16,18-20,33-34H,5-8,12-13H2,1-4H3,(H,26,32,37)(H2,27,28,38)/b14-10+/t15-,16+,18-,19+,20-,24?,42?/m1/s1.

What are the key properties of butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 615.58 g/mol, XLogP of 1.14, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(E)-2-[(3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 25153167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).