propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate

C27H35N6O8P — CID 163874866

About propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate

propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate (PubChem CID 163874866) has the molecular formula C27H35N6O8P and a molecular weight of 602.59 g/mol. Its IUPAC name is propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate
• PubChem CID: 163874866
• Molecular Formula: C27H35N6O8P
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.23
• IUPAC Name: propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate
• SMILES: CCOc1nc(N)nc2c1ncn2C1CO[C@@]2(COP(=O)(NC3(C(=O)OC(C)C)CC3)Oc3ccccc3)CO[C@@H]1C2
• InChI: InChI=1S/C27H35N6O8P/c1-4-36-23-21-22(30-25(28)31-23)33(16-29-21)19-13-38-26(12-20(19)37-14-26)15-39-42(35,41-18-8-6-5-7-9-18)32-27(10-11-27)24(34)40-17(2)3/h5-9,16-17,19-20H,4,10-15H2,1-3H3,(H,32,35)(H2,28,30,31)/t19?,20-,26-,42?/m1/s1
• InChIKey: PNZRRXDYQMAOMV-LEGJGNOBSA-N
• XLogP: 3.18
• TPSA: 171.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate?

The IUPAC name of propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate (CID 163874866) is propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate is CCOc1nc(N)nc2c1ncn2C1CO[C@@]2(COP(=O)(NC3(C(=O)OC(C)C)CC3)Oc3ccccc3)CO[C@@H]1C2.

What is the InChIKey of propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate?

The InChIKey is PNZRRXDYQMAOMV-LEGJGNOBSA-N. The full InChI is InChI=1S/C27H35N6O8P/c1-4-36-23-21-22(30-25(28)31-23)33(16-29-21)19-13-38-26(12-20(19)37-14-26)15-39-42(35,41-18-8-6-5-7-9-18)32-27(10-11-27)24(34)40-17(2)3/h5-9,16-17,19-20H,4,10-15H2,1-3H3,(H,32,35)(H2,28,30,31)/t19?,20-,26-,42?/m1/s1.

What are the key properties of propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate?

propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate has a molecular weight of 602.59 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-[[[(1R,5R)-4-(2-amino-6-ethoxypurin-9-yl)-2,6-dioxabicyclo[3.2.1]octan-1-yl]methoxy-phenoxyphosphoryl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 163874866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).