ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H32N7O7P — CID 174102020

About ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 174102020) has the molecular formula C24H32N7O7P and a molecular weight of 561.54 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174102020
• Molecular Formula: C24H32N7O7P
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.21
• IUPAC Name: ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C[C@H]1[C@H](O)[C@@H](CO[P@](=O)(N[C@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(N)nc21
• InChI: InChI=1S/C24H32N7O7P/c1-5-16-19(32)17(37-22(16)31-13-27-18-20(26-4)28-24(25)29-21(18)31)12-36-39(34,30-14(3)23(33)35-6-2)38-15-10-8-7-9-11-15/h5,7-11,13-14,16-17,19,22,32H,1,6,12H2,2-4H3,(H,30,34)(H3,25,26,28,29)/t14-,16+,17-,19+,22-,39-/m1/s1
• InChIKey: SLDJZLNHBGCGEQ-MRGVGMHSSA-N
• XLogP: 2.26
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 174102020) is ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C[C@H]1[C@H](O)[C@@H](CO[P@](=O)(N[C@H](C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(N)nc21.

What is the InChIKey of ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SLDJZLNHBGCGEQ-MRGVGMHSSA-N. The full InChI is InChI=1S/C24H32N7O7P/c1-5-16-19(32)17(37-22(16)31-13-27-18-20(26-4)28-24(25)29-21(18)31)12-36-39(34,30-14(3)23(33)35-6-2)38-15-10-8-7-9-11-15/h5,7-11,13-14,16-17,19,22,32H,1,6,12H2,2-4H3,(H,30,34)(H3,25,26,28,29)/t14-,16+,17-,19+,22-,39-/m1/s1.

What are the key properties of ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 561.54 g/mol, XLogP of 2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(2R,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethenyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174102020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).