propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H35N4O9P — CID 155548084

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 155548084) has the molecular formula C24H35N4O9P and a molecular weight of 554.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 155548084
• Molecular Formula: C24H35N4O9P
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCNc1nccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)c1=O
• InChI: InChI=1S/C24H35N4O9P/c1-6-25-20-21(30)28(13-12-26-20)23-24(5,32)19(29)18(36-23)14-34-38(33,37-17-10-8-7-9-11-17)27-16(4)22(31)35-15(2)3/h7-13,15-16,18-19,23,29,32H,6,14H2,1-5H3,(H,25,26)(H,27,33)/t16-,18+,19+,23+,24+,38-/m0/s1
• InChIKey: KMGIOIHZMGBBAJ-LKFYKZHASA-N
• XLogP: 1.82
• TPSA: 170.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 155548084) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCNc1nccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)c1=O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KMGIOIHZMGBBAJ-LKFYKZHASA-N. The full InChI is InChI=1S/C24H35N4O9P/c1-6-25-20-21(30)28(13-12-26-20)23-24(5,32)19(29)18(36-23)14-34-38(33,37-17-10-8-7-9-11-17)27-16(4)22(31)35-15(2)3/h7-13,15-16,18-19,23,29,32H,6,14H2,1-5H3,(H,25,26)(H,27,33)/t16-,18+,19+,23+,24+,38-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 554.54 g/mol, XLogP of 1.82, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[3-(ethylamino)-2-oxopyrazin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155548084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).