[(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate

C37H37N6O7P — CID 174156874

About [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate

[(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate (PubChem CID 174156874) has the molecular formula C37H37N6O7P and a molecular weight of 708.71 g/mol. Its IUPAC name is [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
• PubChem CID: 174156874
• Molecular Formula: C37H37N6O7P
• Molecular Weight: 708.71 g/mol
• Exact Mass: 708.25
• IUPAC Name: [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
• SMILES: CC(=O)OC1[C@@H](COP(C)OCCC#N)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H]1OC(C)=O
• InChI: InChI=1S/C37H37N6O7P/c1-25(44)48-32-30(22-47-51(3)46-21-13-20-38)50-36(33(32)49-26(2)45)43-24-41-31-34(39-23-40-35(31)43)42-37(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-12,14-19,23-24,30,32-33,36H,13,21-22H2,1-3H3,(H,39,40,42)/t30-,32?,33+,36-,51?/m1/s1
• InChIKey: BPVHXYJNNQZYDG-DPNPJARPSA-N
• XLogP: 5.88
• TPSA: 159.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.71
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate (CID 174156874) is [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate is CC(=O)OC1[C@@H](COP(C)OCCC#N)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate?

The InChIKey is BPVHXYJNNQZYDG-DPNPJARPSA-N. The full InChI is InChI=1S/C37H37N6O7P/c1-25(44)48-32-30(22-47-51(3)46-21-13-20-38)50-36(33(32)49-26(2)45)43-24-41-31-34(39-23-40-35(31)43)42-37(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-12,14-19,23-24,30,32-33,36H,13,21-22H2,1-3H3,(H,39,40,42)/t30-,32?,33+,36-,51?/m1/s1.

What are the key properties of [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate?

[(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 708.71 g/mol, XLogP of 5.88, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 174156874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).