(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol

C17H26N9O5P — CID 70914766

About (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol

(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol (PubChem CID 70914766) has the molecular formula C17H26N9O5P and a molecular weight of 467.43 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol
• PubChem CID: 70914766
• Molecular Formula: C17H26N9O5P
• Molecular Weight: 467.43 g/mol
• Exact Mass: 467.18
• IUPAC Name: (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)NC2CC2)[C@@H](O)[C@@]1(C)N=[N+]=[N-]
• InChI: InChI=1S/C17H26N9O5P/c1-4-29-14-11-13(21-16(18)22-14)26(8-20-11)15-17(2,24-25-19)12(27)10(31-15)7-30-32(3,28)23-9-5-6-9/h8-10,12,15,27H,4-7H2,1-3H3,(H,23,28)(H2,18,21,22)/t10-,12-,15-,17-,32?/m1/s1
• InChIKey: JGBHGQZFFFEWET-LISXSQSISA-N
• XLogP: 1.73
• TPSA: 195.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.43
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol?

The IUPAC name of (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol (CID 70914766) is (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol.

What is the SMILES notation for (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol?

The canonical SMILES for (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)NC2CC2)[C@@H](O)[C@@]1(C)N=[N+]=[N-].

What is the InChIKey of (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol?

The InChIKey is JGBHGQZFFFEWET-LISXSQSISA-N. The full InChI is InChI=1S/C17H26N9O5P/c1-4-29-14-11-13(21-16(18)22-14)26(8-20-11)15-17(2,24-25-19)12(27)10(31-15)7-30-32(3,28)23-9-5-6-9/h8-10,12,15,27H,4-7H2,1-3H3,(H,23,28)(H2,18,21,22)/t10-,12-,15-,17-,32?/m1/s1.

What are the key properties of (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol?

(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol has a molecular weight of 467.43 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-2-[[(cyclopropylamino)-methylphosphoryl]oxymethyl]-4-methyloxolan-3-ol is sourced from PubChem (CID 70914766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).