methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate

C33H40FN6O10P — CID 71478569

About methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate

methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate (PubChem CID 71478569) has the molecular formula C33H40FN6O10P and a molecular weight of 730.69 g/mol. Its IUPAC name is methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate
• PubChem CID: 71478569
• Molecular Formula: C33H40FN6O10P
• Molecular Weight: 730.69 g/mol
• Exact Mass: 730.25
• IUPAC Name: methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate
• SMILES: COC(=O)CCc1ccccc1OP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@](C)(F)[C@H]1O)Oc1ccccc1CCC(=O)OC(C)C
• InChI: InChI=1S/C33H40FN6O10P/c1-19(2)47-26(42)16-14-21-10-6-8-12-23(21)50-51(44,49-22-11-7-5-9-20(22)13-15-25(41)45-4)46-17-24-28(43)33(3,34)31(48-24)40-18-37-27-29(35)38-32(36)39-30(27)40/h5-12,18-19,24,28,31,43H,13-17H2,1-4H3,(H4,35,36,38,39)/t24-,28+,31-,33+,51?/m1/s1
• InChIKey: PARHYMSXUBTVQX-HQVRMZGWSA-N
• XLogP: 4.25
• TPSA: 222.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate?

The IUPAC name of methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate (CID 71478569) is methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate.

What is the SMILES notation for methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate?

The canonical SMILES for methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate is COC(=O)CCc1ccccc1OP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@](C)(F)[C@H]1O)Oc1ccccc1CCC(=O)OC(C)C.

What is the InChIKey of methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate?

The InChIKey is PARHYMSXUBTVQX-HQVRMZGWSA-N. The full InChI is InChI=1S/C33H40FN6O10P/c1-19(2)47-26(42)16-14-21-10-6-8-12-23(21)50-51(44,49-22-11-7-5-9-20(22)13-15-25(41)45-4)46-17-24-28(43)33(3,34)31(48-24)40-18-37-27-29(35)38-32(36)39-30(27)40/h5-12,18-19,24,28,31,43H,13-17H2,1-4H3,(H4,35,36,38,39)/t24-,28+,31-,33+,51?/m1/s1.

What are the key properties of methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate?

methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate has a molecular weight of 730.69 g/mol, XLogP of 4.25, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxo-3-propan-2-yloxypropyl)phenoxy]phosphoryl]oxyphenyl]propanoate is sourced from PubChem (CID 71478569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).