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

C23H28ClN4O8P — CID 118119326

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

propan-2-yl (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118119326) has the molecular formula C23H28ClN4O8P and a molecular weight of 554.92 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 118119326
• Molecular Formula: C23H28ClN4O8P
• Molecular Weight: 554.92 g/mol
• Exact Mass: 554.13
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H28ClN4O8P/c1-13(2)34-23(31)14(3)27-37(32,36-15-7-5-4-6-8-15)33-11-17-18(29)19(30)22(35-17)28-10-9-16-20(24)25-12-26-21(16)28/h4-10,12-14,17-19,22,29-30H,11H2,1-3H3,(H,27,32)/t14-,17-,18-,19-,22?,37?/m1/s1
• InChIKey: IGJBTABRUAJTGJ-RAMOQADCSA-N
• XLogP: 2.84
• TPSA: 154.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.92
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
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 (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118119326) is propan-2-yl (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is IGJBTABRUAJTGJ-RAMOQADCSA-N. The full InChI is InChI=1S/C23H28ClN4O8P/c1-13(2)34-23(31)14(3)27-37(32,36-15-7-5-4-6-8-15)33-11-17-18(29)19(30)22(35-17)28-10-9-16-20(24)25-12-26-21(16)28/h4-10,12-14,17-19,22,29-30H,11H2,1-3H3,(H,27,32)/t14-,17-,18-,19-,22?,37?/m1/s1.

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

propan-2-yl (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 554.92 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118119326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).