propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate

C16H23F2N4O8P — CID 118391709

About propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate

propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate (PubChem CID 118391709) has the molecular formula C16H23F2N4O8P and a molecular weight of 468.35 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
• PubChem CID: 118391709
• Molecular Formula: C16H23F2N4O8P
• Molecular Weight: 468.35 g/mol
• Exact Mass: 468.12
• IUPAC Name: propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP1(=O)OCOC2[C@@H](CO1)O[C@@H](n1ccc(N)nc1=O)C2(F)F
• InChI: InChI=1S/C16H23F2N4O8P/c1-8(2)29-13(23)9(3)21-31(25)27-6-10-12(26-7-28-31)16(17,18)14(30-10)22-5-4-11(19)20-15(22)24/h4-5,8-10,12,14H,6-7H2,1-3H3,(H,21,25)(H2,19,20,24)/t9-,10+,12?,14+,31?/m0/s1
• InChIKey: QQEFQAKKGZGDSR-QXORGSOGSA-N
• XLogP: 0.79
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.35
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate (CID 118391709) is propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP1(=O)OCOC2[C@@H](CO1)O[C@@H](n1ccc(N)nc1=O)C2(F)F.

What is the InChIKey of propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?

The InChIKey is QQEFQAKKGZGDSR-QXORGSOGSA-N. The full InChI is InChI=1S/C16H23F2N4O8P/c1-8(2)29-13(23)9(3)21-31(25)27-6-10-12(26-7-28-31)16(17,18)14(30-10)22-5-4-11(19)20-15(22)24/h4-5,8-10,12,14H,6-7H2,1-3H3,(H,21,25)(H2,19,20,24)/t9-,10+,12?,14+,31?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate?

propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate has a molecular weight of 468.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate is sourced from PubChem (CID 118391709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).