N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

C38H51ClN7O6P — CID 123301000

IUPACN-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(OCC1OC(n2cnc3c(N)nc(Cl)nc32)CC1O)Oc1ccccc1
InChIInChI=1S/C38H51ClN7O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(48)41-25-26-43-53(49,52-30-22-19-18-20-23-30)50-28-32-31(47)27-34(51-32)46-29-42-35-36(40)44-38(39)45-37(35)46/h3-4,6-7,9-10,12-13,15-16,18-20,22-23,29,31-32,34,47H,2,5,8,11,14,17,21,24-28H2,1H3,(H,41,48)(H,43,49)(H2,40,44,45)
InChIKeyHAIJGXGVGSTZLJ-UHFFFAOYSA-N
MW768.30 g/mol
LogP7.54
Rot. Bonds23

About N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 123301000) has the molecular formula C38H51ClN7O6P and a molecular weight of 768.30 g/mol. Its IUPAC name is N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound NameN-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID123301000
Molecular FormulaC38H51ClN7O6P
Molecular Weight768.30 g/mol
Exact Mass767.33
IUPAC NameN-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(OCC1OC(n2cnc3c(N)nc(Cl)nc32)CC1O)Oc1ccccc1
InChIInChI=1S/C38H51ClN7O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(48)41-25-26-43-53(49,52-30-22-19-18-20-23-30)50-28-32-31(47)27-34(51-32)46-29-42-35-36(40)44-38(39)45-37(35)46/h3-4,6-7,9-10,12-13,15-16,18-20,22-23,29,31-32,34,47H,2,5,8,11,14,17,21,24-28H2,1H3,(H,41,48)(H,43,49)(H2,40,44,45)
InChIKeyHAIJGXGVGSTZLJ-UHFFFAOYSA-N
XLogP7.54
TPSA175.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.30
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 123301000) is N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(OCC1OC(n2cnc3c(N)nc(Cl)nc32)CC1O)Oc1ccccc1.
What is the InChIKey of N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is HAIJGXGVGSTZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51ClN7O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(48)41-25-26-43-53(49,52-30-22-19-18-20-23-30)50-28-32-31(47)27-34(51-32)46-29-42-35-36(40)44-38(39)45-37(35)46/h3-4,6-7,9-10,12-13,15-16,18-20,22-23,29,31-32,34,47H,2,5,8,11,14,17,21,24-28H2,1H3,(H,41,48)(H,43,49)(H2,40,44,45).
What are the key properties of N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 768.30 g/mol, XLogP of 7.54, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 123301000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).