[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

C30H45N6O6P — CID 164995244

About [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 164995244) has the molecular formula C30H45N6O6P and a molecular weight of 616.70 g/mol. Its IUPAC name is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 164995244
• Molecular Formula: C30H45N6O6P
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.31
• IUPAC Name: [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: C[C@H](Cn1cnc2c(N)ccnc21)OCP(=O)(NC(C)(C)C(=O)OC1C[C@@H]2C[C@@H]2C1)NC(C)(C)C(=O)OC1C[C@@H]2C[C@@H]2C1
• InChI: InChI=1S/C30H45N6O6P/c1-17(14-36-15-33-25-24(31)6-7-32-26(25)36)40-16-43(39,34-29(2,3)27(37)41-22-10-18-8-19(18)11-22)35-30(4,5)28(38)42-23-12-20-9-21(20)13-23/h6-7,15,17-23H,8-14,16H2,1-5H3,(H2,31,32)(H2,34,35,39)/t17-,18-,19+,20-,21+,22?,23?,43?/m1/s1
• InChIKey: NSCBCMBZKCSWIM-WSEVIAMKSA-N
• XLogP: 3.99
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 164995244) is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is C[C@H](Cn1cnc2c(N)ccnc21)OCP(=O)(NC(C)(C)C(=O)OC1C[C@@H]2C[C@@H]2C1)NC(C)(C)C(=O)OC1C[C@@H]2C[C@@H]2C1.

What is the InChIKey of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is NSCBCMBZKCSWIM-WSEVIAMKSA-N. The full InChI is InChI=1S/C30H45N6O6P/c1-17(14-36-15-33-25-24(31)6-7-32-26(25)36)40-16-43(39,34-29(2,3)27(37)41-22-10-18-8-19(18)11-22)35-30(4,5)28(38)42-23-12-20-9-21(20)13-23/h6-7,15,17-23H,8-14,16H2,1-5H3,(H2,31,32)(H2,34,35,39)/t17-,18-,19+,20-,21+,22?,23?,43?/m1/s1.

What are the key properties of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

[(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 616.70 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 164995244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).