propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H33N6O7P — CID 144606350

About propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144606350) has the molecular formula C24H33N6O7P and a molecular weight of 548.54 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144606350
• Molecular Formula: C24H33N6O7P
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.21
• IUPAC Name: propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OC[C@@H]1C[C@H](C)C(Cn2cnc3c(=O)[nH]c(N)nc32)O1)Oc1ccccc1
• InChI: InChI=1S/C24H33N6O7P/c1-14(2)35-23(32)16(4)29-38(33,37-17-8-6-5-7-9-17)34-12-18-10-15(3)19(36-18)11-30-13-26-20-21(30)27-24(25)28-22(20)31/h5-9,13-16,18-19H,10-12H2,1-4H3,(H,29,33)(H3,25,27,28,31)/t15-,16?,18-,19?,38?/m0/s1
• InChIKey: QZEVZFYVOPIXJT-VOFFMMLBSA-N
• XLogP: 2.63
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144606350) is propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC[C@@H]1C[C@H](C)C(Cn2cnc3c(=O)[nH]c(N)nc32)O1)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QZEVZFYVOPIXJT-VOFFMMLBSA-N. The full InChI is InChI=1S/C24H33N6O7P/c1-14(2)35-23(32)16(4)29-38(33,37-17-8-6-5-7-9-17)34-12-18-10-15(3)19(36-18)11-30-13-26-20-21(30)27-24(25)28-22(20)31/h5-9,13-16,18-19H,10-12H2,1-4H3,(H,29,33)(H3,25,27,28,31)/t15-,16?,18-,19?,38?/m0/s1.

What are the key properties of propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 548.54 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144606350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).