(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

C42H53ClN7O5P — CID 144762882

About (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 144762882) has the molecular formula C42H53ClN7O5P and a molecular weight of 802.36 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 144762882
• Molecular Formula: C42H53ClN7O5P
• Molecular Weight: 802.36 g/mol
• Exact Mass: 801.35
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNP(=O)(OCC1CCC(n2c(Cl)nc3c(N)ncnc32)O1)Oc1cccc2ccccc12
• InChI: InChI=1S/C42H53ClN7O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-37(51)45-29-30-48-56(52,55-36-25-21-23-33-22-19-20-24-35(33)36)53-31-34-27-28-38(54-34)50-41-39(49-42(50)43)40(44)46-32-47-41/h3-4,6-7,9-10,12-13,15-16,19-25,32,34,38H,2,5,8,11,14,17-18,26-31H2,1H3,(H,45,51)(H,48,52)(H2,44,46,47)/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: LGDICAKRCQBPCL-JLNKQSITSA-N
• XLogP: 9.72
• TPSA: 155.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.36
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 144762882) is (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNP(=O)(OCC1CCC(n2c(Cl)nc3c(N)ncnc32)O1)Oc1cccc2ccccc12.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is LGDICAKRCQBPCL-JLNKQSITSA-N. The full InChI is InChI=1S/C42H53ClN7O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-37(51)45-29-30-48-56(52,55-36-25-21-23-33-22-19-20-24-35(33)36)53-31-34-27-28-38(54-34)50-41-39(49-42(50)43)40(44)46-32-47-41/h3-4,6-7,9-10,12-13,15-16,19-25,32,34,38H,2,5,8,11,14,17-18,26-31H2,1H3,(H,45,51)(H,48,52)(H2,44,46,47)/b4-3-,7-6-,10-9-,13-12-,16-15-.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 802.36 g/mol, XLogP of 9.72, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 144762882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).