[2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C34H48N8O16P2 — CID 165084164

About [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 165084164) has the molecular formula C34H48N8O16P2 and a molecular weight of 886.75 g/mol. Its IUPAC name is [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 165084164
• Molecular Formula: C34H48N8O16P2
• Molecular Weight: 886.75 g/mol
• Exact Mass: 886.27
• IUPAC Name: [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2C2OC(COP(=O)(OCCC#N)OCC(CO)OP(=O)(OCCC#N)OCCC#N)C(OC(=O)C(C)C)C2OC(=O)C(C)C)c(=O)[nH]1
• InChI: InChI=1S/C34H48N8O16P2/c1-20(2)29(44)40-34-39-28-25(30(45)41-34)38-19-42(28)31-27(57-33(47)22(5)6)26(56-32(46)21(3)4)24(55-31)18-54-59(48,50-13-7-10-35)53-17-23(16-43)58-60(49,51-14-8-11-36)52-15-9-12-37/h19-24,26-27,31,43H,7-9,13-18H2,1-6H3,(H2,39,40,41,44,45)
• InChIKey: VPLPUUGHQNGGHS-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 335.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.75
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 165084164) is [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)Nc1nc2c(ncn2C2OC(COP(=O)(OCCC#N)OCC(CO)OP(=O)(OCCC#N)OCCC#N)C(OC(=O)C(C)C)C2OC(=O)C(C)C)c(=O)[nH]1.

What is the InChIKey of [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is VPLPUUGHQNGGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8O16P2/c1-20(2)29(44)40-34-39-28-25(30(45)41-34)38-19-42(28)31-27(57-33(47)22(5)6)26(56-32(46)21(3)4)24(55-31)18-54-59(48,50-13-7-10-35)53-17-23(16-43)58-60(49,51-14-8-11-36)52-15-9-12-37/h19-24,26-27,31,43H,7-9,13-18H2,1-6H3,(H2,39,40,41,44,45).

What are the key properties of [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

[2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 886.75 g/mol, XLogP of 3.16, 25 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[2-[bis(2-cyanoethoxy)phosphoryloxy]-3-hydroxypropoxy]-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 165084164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).