ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H32N5O10P — CID 127032393

About ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 127032393) has the molecular formula C24H32N5O10P and a molecular weight of 581.52 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 127032393
• Molecular Formula: C24H32N5O10P
• Molecular Weight: 581.52 g/mol
• Exact Mass: 581.19
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(OC)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H32N5O10P/c1-6-36-21(31)14(2)28-40(33,39-15-10-8-7-9-11-15)37-12-16-18(30)24(3,32)22(38-16)29-13-25-17-19(29)26-23(35-5)27-20(17)34-4/h7-11,13-14,16,18,22,30,32H,6,12H2,1-5H3,(H,28,33)/t14-,16+,18+,22+,24+,40?/m0/s1
• InChIKey: SJGJVAIKRNGNAP-HEOQURLSSA-N
• XLogP: 1.60
• TPSA: 185.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 127032393) is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(OC)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SJGJVAIKRNGNAP-HEOQURLSSA-N. The full InChI is InChI=1S/C24H32N5O10P/c1-6-36-21(31)14(2)28-40(33,39-15-10-8-7-9-11-15)37-12-16-18(30)24(3,32)22(38-16)29-13-25-17-19(29)26-23(35-5)27-20(17)34-4/h7-11,13-14,16,18,22,30,32H,6,12H2,1-5H3,(H,28,33)/t14-,16+,18+,22+,24+,40?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 581.52 g/mol, XLogP of 1.60, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,6-dimethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 127032393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).