[(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate

C25H30N10O6 — CID 91429369

About [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate

[(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate (PubChem CID 91429369) has the molecular formula C25H30N10O6 and a molecular weight of 566.58 g/mol. Its IUPAC name is [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate.

Molecular Properties

• Compound Name: [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate
• PubChem CID: 91429369
• Molecular Formula: C25H30N10O6
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.23
• IUPAC Name: [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate
• SMILES: CCn1nnc([C@H]2OC[C@@H](OC(=O)Cn3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@@H]2OC(C)=O)n1
• InChI: InChI=1S/C25H30N10O6/c1-3-35-32-23(31-33-35)21-20(40-14(2)37)17(12-39-21)41-18(38)10-34-13-27-19-22(26)29-25(30-24(19)34)28-16(11-36)9-15-7-5-4-6-8-15/h4-8,13,16-17,20-21,36H,3,9-12H2,1-2H3,(H3,26,28,29,30)/t16-,17+,20-,21-/m0/s1
• InChIKey: CXJWIQYTLFSABB-JWWGGVBKSA-N
• XLogP: 0.05
• TPSA: 207.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate?

The IUPAC name of [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate (CID 91429369) is [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate.

What is the SMILES notation for [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate?

The canonical SMILES for [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate is CCn1nnc([C@H]2OC[C@@H](OC(=O)Cn3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@@H]2OC(C)=O)n1.

What is the InChIKey of [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate?

The InChIKey is CXJWIQYTLFSABB-JWWGGVBKSA-N. The full InChI is InChI=1S/C25H30N10O6/c1-3-35-32-23(31-33-35)21-20(40-14(2)37)17(12-39-21)41-18(38)10-34-13-27-19-22(26)29-25(30-24(19)34)28-16(11-36)9-15-7-5-4-6-8-15/h4-8,13,16-17,20-21,36H,3,9-12H2,1-2H3,(H3,26,28,29,30)/t16-,17+,20-,21-/m0/s1.

What are the key properties of [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate?

[(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate has a molecular weight of 566.58 g/mol, XLogP of 0.05, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R)-4-acetyloxy-5-(2-ethyltetrazol-5-yl)oxolan-3-yl] 2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]acetate is sourced from PubChem (CID 91429369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).