3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C41H65N6O10P — CID 126561799

About 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126561799) has the molecular formula C41H65N6O10P and a molecular weight of 832.98 g/mol. Its IUPAC name is 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126561799
• Molecular Formula: C41H65N6O10P
• Molecular Weight: 832.98 g/mol
• Exact Mass: 832.45
• IUPAC Name: 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCCCCCCCCCCCCCCOCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C41H65N6O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-53-25-21-26-54-41(51)29(2)46-58(52,57-31-22-18-17-19-23-31)55-28-33-35(48)36(49)40(56-33)47-27-32(38(43)50)34-37(42)44-30(3)45-39(34)47/h17-19,22-23,27,29,33,35-36,40,48-49H,4-16,20-21,24-26,28H2,1-3H3,(H2,43,50)(H,46,52)(H2,42,44,45)/t29-,33+,35+,36+,40+,58?/m0/s1
• InChIKey: KCKCCOLSGTUYMW-WXVFZFMGSA-N
• XLogP: 6.65
• TPSA: 232.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.98
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 126561799) is 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCCCCCCCCCCCCCCOCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KCKCCOLSGTUYMW-WXVFZFMGSA-N. The full InChI is InChI=1S/C41H65N6O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-53-25-21-26-54-41(51)29(2)46-58(52,57-31-22-18-17-19-23-31)55-28-33-35(48)36(49)40(56-33)47-27-32(38(43)50)34-37(42)44-30(3)45-39(34)47/h17-19,22-23,27,29,33,35-36,40,48-49H,4-16,20-21,24-26,28H2,1-3H3,(H2,43,50)(H,46,52)(H2,42,44,45)/t29-,33+,35+,36+,40+,58?/m0/s1.

What are the key properties of 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 832.98 g/mol, XLogP of 6.65, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126561799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).