propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate

C24H33ClN5O7P — CID 123386364

About propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 123386364) has the molecular formula C24H33ClN5O7P and a molecular weight of 569.98 g/mol. Its IUPAC name is propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123386364
• Molecular Formula: C24H33ClN5O7P
• Molecular Weight: 569.98 g/mol
• Exact Mass: 569.18
• IUPAC Name: propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC(OCn1ccc2c(N)ncnc21)C(O)C(C)Cl)Oc1ccccc1
• InChI: InChI=1S/C24H33ClN5O7P/c1-15(2)36-24(32)17(4)29-38(33,37-18-8-6-5-7-9-18)35-12-20(21(31)16(3)25)34-14-30-11-10-19-22(26)27-13-28-23(19)30/h5-11,13,15-17,20-21,31H,12,14H2,1-4H3,(H,29,33)(H2,26,27,28)
• InChIKey: QZDADTHHFBGMMC-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.98
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate (CID 123386364) is propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC(OCn1ccc2c(N)ncnc21)C(O)C(C)Cl)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QZDADTHHFBGMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN5O7P/c1-15(2)36-24(32)17(4)29-38(33,37-18-8-6-5-7-9-18)35-12-20(21(31)16(3)25)34-14-30-11-10-19-22(26)27-13-28-23(19)30/h5-11,13,15-17,20-21,31H,12,14H2,1-4H3,(H,29,33)(H2,26,27,28).

What are the key properties of propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 569.98 g/mol, XLogP of 3.48, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[2-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]-4-chloro-3-hydroxypentoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123386364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).