propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

C19H30N5O6P — CID 123715872

About propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 123715872) has the molecular formula C19H30N5O6P and a molecular weight of 455.45 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• PubChem CID: 123715872
• Molecular Formula: C19H30N5O6P
• Molecular Weight: 455.45 g/mol
• Exact Mass: 455.19
• IUPAC Name: propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(C)(=O)OCC1OC(n2ccc3c(N)ncnc32)C(C)C1O
• InChI: InChI=1S/C19H30N5O6P/c1-10(2)29-19(26)12(4)23-31(5,27)28-8-14-15(25)11(3)18(30-14)24-7-6-13-16(20)21-9-22-17(13)24/h6-7,9-12,14-15,18,25H,8H2,1-5H3,(H,23,27)(H2,20,21,22)
• InChIKey: CXHWCYNFPIBZQH-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.45
LogP ≤ 5	1.68
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-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 123715872) is propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(C)(=O)OCC1OC(n2ccc3c(N)ncnc32)C(C)C1O.

What is the InChIKey of propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The InChIKey is CXHWCYNFPIBZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N5O6P/c1-10(2)29-19(26)12(4)23-31(5,27)28-8-14-15(25)11(3)18(30-14)24-7-6-13-16(20)21-9-22-17(13)24/h6-7,9-12,14-15,18,25H,8H2,1-5H3,(H,23,27)(H2,20,21,22).

What are the key properties of propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 455.45 g/mol, XLogP of 1.68, 8 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-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 123715872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).