methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate

C24H32N9O8P — CID 70914550

About methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 70914550) has the molecular formula C24H32N9O8P and a molecular weight of 605.55 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 70914550
• Molecular Formula: C24H32N9O8P
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.21
• IUPAC Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccc(C)cc2)[C@@H](O)[C@@]1(C)N=[N+]=[N-]
• InChI: InChI=1S/C24H32N9O8P/c1-6-38-20-17-19(28-23(25)29-20)33(12-27-17)22-24(4,31-32-26)18(34)16(40-22)11-39-42(36,30-14(3)21(35)37-5)41-15-9-7-13(2)8-10-15/h7-10,12,14,16,18,22,34H,6,11H2,1-5H3,(H,30,36)(H2,25,28,29)/t14-,16+,18+,22+,24+,42?/m0/s1
• InChIKey: KUTPEJNWDYHITF-CKKMJYSKSA-N
• XLogP: 2.80
• TPSA: 230.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	2.80
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 methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate (CID 70914550) is methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccc(C)cc2)[C@@H](O)[C@@]1(C)N=[N+]=[N-].

What is the InChIKey of methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is KUTPEJNWDYHITF-CKKMJYSKSA-N. The full InChI is InChI=1S/C24H32N9O8P/c1-6-38-20-17-19(28-23(25)29-20)33(12-27-17)22-24(4,31-32-26)18(34)16(40-22)11-39-42(36,30-14(3)21(35)37-5)41-15-9-7-13(2)8-10-15/h7-10,12,14,16,18,22,34H,6,11H2,1-5H3,(H,30,36)(H2,25,28,29)/t14-,16+,18+,22+,24+,42?/m0/s1.

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

methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 605.55 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 70914550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).