propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H32N7O8P — CID 121298957

About propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 121298957) has the molecular formula C25H32N7O8P and a molecular weight of 589.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 121298957
• Molecular Formula: C25H32N7O8P
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COCc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@H]1C#N
• InChI: InChI=1S/C25H32N7O8P/c1-14(2)38-24(34)15(3)31-41(35,40-16-8-6-5-7-9-16)37-12-19-21(33)17(10-26)23(39-19)32-13-28-20-18(11-36-4)29-25(27)30-22(20)32/h5-9,13-15,17,19,21,23,33H,11-12H2,1-4H3,(H,31,35)(H2,27,29,30)/t15-,17+,19+,21-,23+,41-/m0/s1
• InChIKey: JQUDDSNQUDFPGV-GOMGZIICSA-N
• XLogP: 2.09
• TPSA: 205.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	2.09
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 propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 121298957) is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COCc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@H]1C#N.

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

The InChIKey is JQUDDSNQUDFPGV-GOMGZIICSA-N. The full InChI is InChI=1S/C25H32N7O8P/c1-14(2)38-24(34)15(3)31-41(35,40-16-8-6-5-7-9-16)37-12-19-21(33)17(10-26)23(39-19)32-13-28-20-18(11-36-4)29-25(27)30-22(20)32/h5-9,13-15,17,19,21,23,33H,11-12H2,1-4H3,(H,31,35)(H2,27,29,30)/t15-,17+,19+,21-,23+,41-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 589.55 g/mol, XLogP of 2.09, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-4-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 121298957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).