propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H27IN3O10P — CID 122185259

About propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122185259) has the molecular formula C21H27IN3O10P and a molecular weight of 639.34 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 122185259
• Molecular Formula: C21H27IN3O10P
• Molecular Weight: 639.34 g/mol
• Exact Mass: 639.05
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(n2c(I)cc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C21H27IN3O10P/c1-11(2)33-20(29)12(3)24-36(31,35-13-7-5-4-6-8-13)32-10-14-17(27)18(28)19(34-14)25-15(22)9-16(26)23-21(25)30/h4-9,11-12,14,17-19,27-28H,10H2,1-3H3,(H,24,31)(H,23,26,30)/t12-,14+,17+,18+,19?,36?/m0/s1
• InChIKey: GWIVZOFGGWBNLL-PXLDLJMHSA-N
• XLogP: 0.89
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.34
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 122185259) is propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(n2c(I)cc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GWIVZOFGGWBNLL-PXLDLJMHSA-N. The full InChI is InChI=1S/C21H27IN3O10P/c1-11(2)33-20(29)12(3)24-36(31,35-13-7-5-4-6-8-13)32-10-14-17(27)18(28)19(34-14)25-15(22)9-16(26)23-21(25)30/h4-9,11-12,14,17-19,27-28H,10H2,1-3H3,(H,24,31)(H,23,26,30)/t12-,14+,17+,18+,19?,36?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 639.34 g/mol, XLogP of 0.89, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122185259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).