2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid

C35H44F2N12O13P2 — CID 155054842

About 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid

2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid (PubChem CID 155054842) has the molecular formula C35H44F2N12O13P2 and a molecular weight of 940.75 g/mol. Its IUPAC name is 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid.

Molecular Properties

• Compound Name: 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid
• PubChem CID: 155054842
• Molecular Formula: C35H44F2N12O13P2
• Molecular Weight: 940.75 g/mol
• Exact Mass: 940.26
• IUPAC Name: 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2C2OC(COP(=O)(OCCCC#N)[C@@H]3C(CO)OC(n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)[C@@H]3F)[C@@H](P(=O)(O)OCCC#N)[C@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C35H44F2N12O13P2/c1-16(2)28(51)44-34-42-26-22(30(53)46-34)40-14-48(26)32-20(36)24(63(55,56)58-11-7-9-39)19(62-32)13-60-64(57,59-10-6-5-8-38)25-18(12-50)61-33(21(25)37)49-15-41-23-27(49)43-35(47-31(23)54)45-29(52)17(3)4/h14-21,24-25,32-33,50H,5-7,10-13H2,1-4H3,(H,55,56)(H2,42,44,46,51,53)(H2,43,45,47,52,54)/t18?,19?,20-,21-,24-,25-,32?,33?,64?/m1/s1
• InChIKey: SCXUIRCREUZUSA-UGGKFLTJSA-N
• XLogP: 2.29
• TPSA: 353.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.75
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid?

The IUPAC name of 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid (CID 155054842) is 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid.

What is the SMILES notation for 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid?

The canonical SMILES for 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid is CC(C)C(=O)Nc1nc2c(ncn2C2OC(COP(=O)(OCCCC#N)[C@@H]3C(CO)OC(n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)[C@@H]3F)[C@@H](P(=O)(O)OCCC#N)[C@H]2F)c(=O)[nH]1.

What is the InChIKey of 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid?

The InChIKey is SCXUIRCREUZUSA-UGGKFLTJSA-N. The full InChI is InChI=1S/C35H44F2N12O13P2/c1-16(2)28(51)44-34-42-26-22(30(53)46-34)40-14-48(26)32-20(36)24(63(55,56)58-11-7-9-39)19(62-32)13-60-64(57,59-10-6-5-8-38)25-18(12-50)61-33(21(25)37)49-15-41-23-27(49)43-35(47-31(23)54)45-29(52)17(3)4/h14-21,24-25,32-33,50H,5-7,10-13H2,1-4H3,(H,55,56)(H2,42,44,46,51,53)(H2,43,45,47,52,54)/t18?,19?,20-,21-,24-,25-,32?,33?,64?/m1/s1.

What are the key properties of 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid?

2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid has a molecular weight of 940.75 g/mol, XLogP of 2.29, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid is sourced from PubChem (CID 155054842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).