propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate

C23H31N4O9P — CID 126512705

About propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 126512705) has the molecular formula C23H31N4O9P and a molecular weight of 538.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126512705
• Molecular Formula: C23H31N4O9P
• Molecular Weight: 538.49 g/mol
• Exact Mass: 538.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@@](O)([C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)OC)n1ccc(N)nc1=O
• InChI: InChI=1S/C23H31N4O9P/c1-6-23(31,27-13-12-19(24)25-22(27)30)20(28)18(33-5)14-34-37(32,36-17-10-8-7-9-11-17)26-16(4)21(29)35-15(2)3/h1,7-13,15-16,18,20,28,31H,14H2,2-5H3,(H,26,32)(H2,24,25,30)/t16-,18+,20+,23+,37?/m0/s1
• InChIKey: GTAWQJSRXUWAQY-DLJORZMGSA-N
• XLogP: 0.61
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate (CID 126512705) is propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate is C#C[C@@](O)([C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)OC)n1ccc(N)nc1=O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GTAWQJSRXUWAQY-DLJORZMGSA-N. The full InChI is InChI=1S/C23H31N4O9P/c1-6-23(31,27-13-12-19(24)25-22(27)30)20(28)18(33-5)14-34-37(32,36-17-10-8-7-9-11-17)26-16(4)21(29)35-15(2)3/h1,7-13,15-16,18,20,28,31H,14H2,2-5H3,(H,26,32)(H2,24,25,30)/t16-,18+,20+,23+,37?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 538.49 g/mol, XLogP of 0.61, 13 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)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126512705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).