[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate

C32H41N6O8P — CID 167679073

About [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate

[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate (PubChem CID 167679073) has the molecular formula C32H41N6O8P and a molecular weight of 668.69 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate
• PubChem CID: 167679073
• Molecular Formula: C32H41N6O8P
• Molecular Weight: 668.69 g/mol
• Exact Mass: 668.27
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(C)nc32)C[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C32H41N6O8P/c1-6-32(25(44-30(39)20(2)3)17-26(45-32)38-19-34-27-28(33)35-22(5)36-29(27)38)18-42-47(41,46-24-15-11-8-12-16-24)37-21(4)31(40)43-23-13-9-7-10-14-23/h1,8,11-12,15-16,19-21,23,25-26H,7,9-10,13-14,17-18H2,2-5H3,(H,37,41)(H2,33,35,36)/t21-,25-,26+,32+,47-/m0/s1
• InChIKey: DPGXQFLSMWAMPH-DRDQVGDISA-N
• XLogP: 4.63
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate (CID 167679073) is [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate is C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(C)nc32)C[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate?

The InChIKey is DPGXQFLSMWAMPH-DRDQVGDISA-N. The full InChI is InChI=1S/C32H41N6O8P/c1-6-32(25(44-30(39)20(2)3)17-26(45-32)38-19-34-27-28(33)35-22(5)36-29(27)38)18-42-47(41,46-24-15-11-8-12-16-24)37-21(4)31(40)43-23-13-9-7-10-14-23/h1,8,11-12,15-16,19-21,23,25-26H,7,9-10,13-14,17-18H2,2-5H3,(H,37,41)(H2,33,35,36)/t21-,25-,26+,32+,47-/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate?

[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 668.69 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-2-ethynyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 167679073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).