benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H31N4O8PS — CID 53322560

About benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 53322560) has the molecular formula C31H31N4O8PS and a molecular weight of 650.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 53322560
• Molecular Formula: C31H31N4O8PS
• Molecular Weight: 650.65 g/mol
• Exact Mass: 650.16
• IUPAC Name: benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31N4O8PS/c1-20(31(38)40-16-21-8-4-2-5-9-21)34-44(39,43-23-10-6-3-7-11-23)41-17-25-27(36)28(37)30(42-25)35-14-12-24-26(22-13-15-45-18-22)32-19-33-29(24)35/h2-15,18-20,25,27-28,30,36-37H,16-17H2,1H3,(H,34,39)/t20-,25+,27+,28+,30+,44?/m0/s1
• InChIKey: ZQBUWQPJHPZGFT-NVFGFQRYSA-N
• XLogP: 4.70
• TPSA: 154.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 53322560) is benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ZQBUWQPJHPZGFT-NVFGFQRYSA-N. The full InChI is InChI=1S/C31H31N4O8PS/c1-20(31(38)40-16-21-8-4-2-5-9-21)34-44(39,43-23-10-6-3-7-11-23)41-17-25-27(36)28(37)30(42-25)35-14-12-24-26(22-13-15-45-18-22)32-19-33-29(24)35/h2-15,18-20,25,27-28,30,36-37H,16-17H2,1H3,(H,34,39)/t20-,25+,27+,28+,30+,44?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 650.65 g/mol, XLogP of 4.70, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 53322560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).