9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine

C36H40Cl2F2N10O8P2 — CID 158601282

IUPAC9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OC[P@@]1(=O)OCC[C@@H](c2cc(Cl)ccc2F)O1.C[C@H](Cn1cnc2c(N)ncnc21)OC[P@]1(=O)OCC[C@@H](c2cc(Cl)ccc2F)O1
InChIInChI=1S/2C18H20ClFN5O4P/c2*1-11(7-25-9-24-16-17(21)22-8-23-18(16)25)27-10-30(26)28-5-4-15(29-30)13-6-12(19)2-3-14(13)20/h2*2-3,6,8-9,11,15H,4-5,7,10H2,1H3,(H2,21,22,23)/t11-,15+,30+;11-,15+,30-/m11/s1
InChIKeyHVQZYSZTQUYDJD-IFAUQCIRSA-N
MW911.63 g/mol
LogP7.87
Rot. Bonds12

About 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine (PubChem CID 158601282) has the molecular formula C36H40Cl2F2N10O8P2 and a molecular weight of 911.63 g/mol. Its IUPAC name is 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine
PubChem CID158601282
Molecular FormulaC36H40Cl2F2N10O8P2
Molecular Weight911.63 g/mol
Exact Mass910.19
IUPAC Name9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OC[P@@]1(=O)OCC[C@@H](c2cc(Cl)ccc2F)O1.C[C@H](Cn1cnc2c(N)ncnc21)OC[P@]1(=O)OCC[C@@H](c2cc(Cl)ccc2F)O1
InChIInChI=1S/2C18H20ClFN5O4P/c2*1-11(7-25-9-24-16-17(21)22-8-23-18(16)25)27-10-30(26)28-5-4-15(29-30)13-6-12(19)2-3-14(13)20/h2*2-3,6,8-9,11,15H,4-5,7,10H2,1H3,(H2,21,22,23)/t11-,15+,30+;11-,15+,30-/m11/s1
InChIKeyHVQZYSZTQUYDJD-IFAUQCIRSA-N
XLogP7.87
TPSA228.76 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.63
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine with MolForge

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

Launch Full Analysis

Related Compounds

9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine
CID 24777067
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 67131259
9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123959611
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid
CID 144949236
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
(E)-but-2-enedioic acid;methyl (2S)-2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate
CID 44611543
N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine
CID 146857628
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
[[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate
CID 89147009
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine (CID 158601282) is 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine is C[C@H](Cn1cnc2c(N)ncnc21)OC[P@@]1(=O)OCC[C@@H](c2cc(Cl)ccc2F)O1.C[C@H](Cn1cnc2c(N)ncnc21)OC[P@]1(=O)OCC[C@@H](c2cc(Cl)ccc2F)O1.
What is the InChIKey of 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine?
The InChIKey is HVQZYSZTQUYDJD-IFAUQCIRSA-N. The full InChI is InChI=1S/2C18H20ClFN5O4P/c2*1-11(7-25-9-24-16-17(21)22-8-23-18(16)25)27-10-30(26)28-5-4-15(29-30)13-6-12(19)2-3-14(13)20/h2*2-3,6,8-9,11,15H,4-5,7,10H2,1H3,(H2,21,22,23)/t11-,15+,30+;11-,15+,30-/m11/s1.
What are the key properties of 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine has a molecular weight of 911.63 g/mol, XLogP of 7.87, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 158601282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).