ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

C24H32N5O8P — CID 90348005

About ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 90348005) has the molecular formula C24H32N5O8P and a molecular weight of 549.52 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90348005
• Molecular Formula: C24H32N5O8P
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.20
• IUPAC Name: ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C24H32N5O8P/c1-5-34-22(31)14(2)28-38(33,37-16-9-7-6-8-10-16)36-15(3)18-19(30)24(4,32)23(35-18)29-12-11-17-20(25)26-13-27-21(17)29/h6-15,18-19,23,30,32H,5H2,1-4H3,(H,28,33)(H2,25,26,27)/t14-,15+,18+,19+,23+,24+,38?/m0/s1
• InChIKey: UZZJDCUAIDLVGE-BPPFVSEXSA-N
• XLogP: 2.16
• TPSA: 180.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
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 ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (CID 90348005) is ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UZZJDCUAIDLVGE-BPPFVSEXSA-N. The full InChI is InChI=1S/C24H32N5O8P/c1-5-34-22(31)14(2)28-38(33,37-16-9-7-6-8-10-16)36-15(3)18-19(30)24(4,32)23(35-18)29-12-11-17-20(25)26-13-27-21(17)29/h6-15,18-19,23,30,32H,5H2,1-4H3,(H,28,33)(H2,25,26,27)/t14-,15+,18+,19+,23+,24+,38?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 549.52 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90348005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).