propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate

C29H33FN3O9P — CID 123581061

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate (PubChem CID 123581061) has the molecular formula C29H33FN3O9P and a molecular weight of 617.57 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate
• PubChem CID: 123581061
• Molecular Formula: C29H33FN3O9P
• Molecular Weight: 617.57 g/mol
• Exact Mass: 617.19
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1cccc2c1-c1ccccc1C2
• InChI: InChI=1S/C29H33FN3O9P/c1-16(2)40-26(36)17(3)32-43(38,42-21-11-7-9-19-14-18-8-5-6-10-20(18)24(19)21)39-15-22-25(35)29(4,30)27(41-22)33-13-12-23(34)31-28(33)37/h5-13,16-17,22,25,27,35H,14-15H2,1-4H3,(H,32,38)(H,31,34,37)
• InChIKey: FPHMCBIPVMKMBR-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate (CID 123581061) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1cccc2c1-c1ccccc1C2.

What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate?

The InChIKey is FPHMCBIPVMKMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN3O9P/c1-16(2)40-26(36)17(3)32-43(38,42-21-11-7-9-19-14-18-8-5-6-10-20(18)24(19)21)39-15-22-25(35)29(4,30)27(41-22)33-13-12-23(34)31-28(33)37/h5-13,16-17,22,25,27,35H,14-15H2,1-4H3,(H,32,38)(H,31,34,37).

What are the key properties of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate has a molecular weight of 617.57 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(9H-fluoren-4-yloxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 123581061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).