N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine

C19H21ClN5O4P — CID 146857628

IUPACN-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine
SMILES[3H]C(Cn1cnc2c(N=CC)ncnc21)OCP1(=O)OCC[C@@H](c2cccc(Cl)c2)O1
InChIInChI=1S/C19H21ClN5O4P/c1-2-21-18-17-19(23-11-22-18)25(12-24-17)7-9-27-13-30(26)28-8-6-16(29-30)14-4-3-5-15(20)10-14/h2-5,10-12,16H,6-9,13H2,1H3/t16-,30?/m0/s1/i9T/t9?,16-,30?
InChIKeySJXMNPSXKZPLFT-JCMAHZTKSA-N
MW451.84 g/mol
LogP4.55
Rot. Bonds7

About N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine

N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine (PubChem CID 146857628) has the molecular formula C19H21ClN5O4P and a molecular weight of 451.84 g/mol. Its IUPAC name is N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine.

Molecular Properties

Compound NameN-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine
PubChem CID146857628
Molecular FormulaC19H21ClN5O4P
Molecular Weight451.84 g/mol
Exact Mass451.11
IUPAC NameN-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine
SMILES[3H]C(Cn1cnc2c(N=CC)ncnc21)OCP1(=O)OCC[C@@H](c2cccc(Cl)c2)O1
InChIInChI=1S/C19H21ClN5O4P/c1-2-21-18-17-19(23-11-22-18)25(12-24-17)7-9-27-13-30(26)28-8-6-16(29-30)14-4-3-5-15(20)10-14/h2-5,10-12,16H,6-9,13H2,1H3/t16-,30?/m0/s1/i9T/t9?,16-,30?
InChIKeySJXMNPSXKZPLFT-JCMAHZTKSA-N
XLogP4.55
TPSA100.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.84
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine?
The IUPAC name of N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine (CID 146857628) is N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine.
What is the SMILES notation for N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine?
The canonical SMILES for N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine is [3H]C(Cn1cnc2c(N=CC)ncnc21)OCP1(=O)OCC[C@@H](c2cccc(Cl)c2)O1.
What is the InChIKey of N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine?
The InChIKey is SJXMNPSXKZPLFT-JCMAHZTKSA-N. The full InChI is InChI=1S/C19H21ClN5O4P/c1-2-21-18-17-19(23-11-22-18)25(12-24-17)7-9-27-13-30(26)28-8-6-16(29-30)14-4-3-5-15(20)10-14/h2-5,10-12,16H,6-9,13H2,1H3/t16-,30?/m0/s1/i9T/t9?,16-,30?.
What are the key properties of N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine?
N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine has a molecular weight of 451.84 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine is sourced from PubChem (CID 146857628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).