methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C30H31FN5O7P — CID 58732467

About methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 58732467) has the molecular formula C30H31FN5O7P and a molecular weight of 623.58 g/mol. Its IUPAC name is methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 58732467
• Molecular Formula: C30H31FN5O7P
• Molecular Weight: 623.58 g/mol
• Exact Mass: 623.19
• IUPAC Name: methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• SMILES: C#Cc1cn([C@@H]2O[C@H](COP(=O)(NC(Cc3ccccc3)C(=O)OC)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12
• InChI: InChI=1S/C30H31FN5O7P/c1-4-20-16-36(27-24(20)26(32)33-18-34-27)29-30(2,31)25(37)23(42-29)17-41-44(39,43-21-13-9-6-10-14-21)35-22(28(38)40-3)15-19-11-7-5-8-12-19/h1,5-14,16,18,22-23,25,29,37H,15,17H2,2-3H3,(H,35,39)(H2,32,33,34)/t22?,23-,25-,29-,30-,44?/m1/s1
• InChIKey: CZQMAUUDTGPJLY-TYKHARTQSA-N
• XLogP: 3.56
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 58732467) is methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is C#Cc1cn([C@@H]2O[C@H](COP(=O)(NC(Cc3ccccc3)C(=O)OC)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12.

What is the InChIKey of methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is CZQMAUUDTGPJLY-TYKHARTQSA-N. The full InChI is InChI=1S/C30H31FN5O7P/c1-4-20-16-36(27-24(20)26(32)33-18-34-27)29-30(2,31)25(37)23(42-29)17-41-44(39,43-21-13-9-6-10-14-21)35-22(28(38)40-3)15-19-11-7-5-8-12-19/h1,5-14,16,18,22-23,25,29,37H,15,17H2,2-3H3,(H,35,39)(H2,32,33,34)/t22?,23-,25-,29-,30-,44?/m1/s1.

What are the key properties of methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 623.58 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58732467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).