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

C25H30N5O8P — CID 156627070

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

propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156627070) has the molecular formula C25H30N5O8P and a molecular weight of 559.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156627070
• Molecular Formula: C25H30N5O8P
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C25H30N5O8P/c1-5-25(20(32)19(31)23(37-25)30-12-11-18-21(26)27-14-28-22(18)30)13-35-39(34,38-17-9-7-6-8-10-17)29-16(4)24(33)36-15(2)3/h1,6-12,14-16,19-20,23,31-32H,13H2,2-4H3,(H,29,34)(H2,26,27,28)/t16-,19-,20?,23+,25+,39-/m0/s1
• InChIKey: KQXBJDBJMVYDAA-KMANWFIESA-N
• XLogP: 1.77
• TPSA: 180.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156627070) is propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)C1O.

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

The InChIKey is KQXBJDBJMVYDAA-KMANWFIESA-N. The full InChI is InChI=1S/C25H30N5O8P/c1-5-25(20(32)19(31)23(37-25)30-12-11-18-21(26)27-14-28-22(18)30)13-35-39(34,38-17-9-7-6-8-10-17)29-16(4)24(33)36-15(2)3/h1,6-12,14-16,19-20,23,31-32H,13H2,2-4H3,(H,29,34)(H2,26,27,28)/t16-,19-,20?,23+,25+,39-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 559.52 g/mol, XLogP of 1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156627070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).