propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C29H34N9O8P — CID 89096694

About propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 89096694) has the molecular formula C29H34N9O8P and a molecular weight of 667.62 g/mol. Its IUPAC name is propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 89096694
• Molecular Formula: C29H34N9O8P
• Molecular Weight: 667.62 g/mol
• Exact Mass: 667.23
• IUPAC Name: propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(N=[N+]=[N-])C1=O)Oc1cccc2ccccc12
• InChI: InChI=1S/C29H34N9O8P/c1-5-14-43-26(40)17(3)35-47(41,46-20-13-9-11-18-10-7-8-12-19(18)20)44-15-21-23(39)29(4,36-37-31)27(45-21)38-16-32-22-24(38)33-28(30)34-25(22)42-6-2/h7-13,16-17,21,27H,5-6,14-15H2,1-4H3,(H,35,41)(H2,30,33,34)/t17-,21+,27+,29+,47?/m0/s1
• InChIKey: XYEHIOAMYIMBBP-MQWXHNPFSA-N
• XLogP: 4.63
• TPSA: 227.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 89096694) is propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(N=[N+]=[N-])C1=O)Oc1cccc2ccccc12.

What is the InChIKey of propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is XYEHIOAMYIMBBP-MQWXHNPFSA-N. The full InChI is InChI=1S/C29H34N9O8P/c1-5-14-43-26(40)17(3)35-47(41,46-20-13-9-11-18-10-7-8-12-19(18)20)44-15-21-23(39)29(4,36-37-31)27(45-21)38-16-32-22-24(38)33-28(30)34-25(22)42-6-2/h7-13,16-17,21,27H,5-6,14-15H2,1-4H3,(H,35,41)(H2,30,33,34)/t17-,21+,27+,29+,47?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 667.62 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-4-methyl-3-oxooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 89096694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).