propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H32N9O8P — CID 70914761

About propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 70914761) has the molecular formula C24H32N9O8P and a molecular weight of 605.55 g/mol. Its IUPAC name is propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 70914761
• Molecular Formula: C24H32N9O8P
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.21
• IUPAC Name: propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(N=[N+]=[N-])C1O)Oc1ccccc1
• InChI: InChI=1S/C24H32N9O8P/c1-5-11-38-21(35)14(2)30-42(36,41-15-9-7-6-8-10-15)39-12-16-18(34)24(3,31-32-26)22(40-16)33-13-27-17-19(33)28-23(25)29-20(17)37-4/h6-10,13-14,16,18,22,34H,5,11-12H2,1-4H3,(H,30,36)(H2,25,28,29)/t14-,16+,18?,22+,24+,42?/m0/s1
• InChIKey: POQHGZNAVMSZNF-ZSXFSOFKSA-N
• XLogP: 2.88
• TPSA: 230.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
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,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 70914761) is propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(N=[N+]=[N-])C1O)Oc1ccccc1.

What is the InChIKey of propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is POQHGZNAVMSZNF-ZSXFSOFKSA-N. The full InChI is InChI=1S/C24H32N9O8P/c1-5-11-38-21(35)14(2)30-42(36,41-15-9-7-6-8-10-15)39-12-16-18(34)24(3,31-32-26)22(40-16)33-13-27-17-19(33)28-23(25)29-20(17)37-4/h6-10,13-14,16,18,22,34H,5,11-12H2,1-4H3,(H,30,36)(H2,25,28,29)/t14-,16+,18?,22+,24+,42?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 605.55 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 70914761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).