benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

C26H26F3N6O10P — CID 130321955

About benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 130321955) has the molecular formula C26H26F3N6O10P and a molecular weight of 670.49 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 130321955
• Molecular Formula: C26H26F3N6O10P
• Molecular Weight: 670.49 g/mol
• Exact Mass: 670.14
• IUPAC Name: benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H26F3N6O10P/c1-15(23(39)42-13-16-5-3-2-4-6-16)32-46(41,45-18-9-7-17(8-10-18)26(27,28)29)43-14-25(33-34-30)21(38)20(37)22(44-25)35-12-11-19(36)31-24(35)40/h2-12,15,20-22,37-38H,13-14H2,1H3,(H,32,41)(H,31,36,40)/t15-,20+,21-,22+,25+,46?/m0/s1
• InChIKey: DQSCIERFTXAXRN-YVHCKXSBSA-N
• XLogP: 2.74
• TPSA: 227.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (CID 130321955) is benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is DQSCIERFTXAXRN-YVHCKXSBSA-N. The full InChI is InChI=1S/C26H26F3N6O10P/c1-15(23(39)42-13-16-5-3-2-4-6-16)32-46(41,45-18-9-7-17(8-10-18)26(27,28)29)43-14-25(33-34-30)21(38)20(37)22(44-25)35-12-11-19(36)31-24(35)40/h2-12,15,20-22,37-38H,13-14H2,1H3,(H,32,41)(H,31,36,40)/t15-,20+,21-,22+,25+,46?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 670.49 g/mol, XLogP of 2.74, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 130321955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).