9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine

C18H18F2N5O4P — CID 144900497

IUPAC9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1CCC(COP2OCc3ccccc3O2)(C(F)F)O1
InChIInChI=1S/C18H18F2N5O4P/c19-17(20)18(8-27-30-26-7-11-3-1-2-4-12(11)29-30)6-5-13(28-18)25-10-24-14-15(21)22-9-23-16(14)25/h1-4,9-10,13,17H,5-8H2,(H2,21,22,23)
InChIKeyLJLKMUVGVRCPEV-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.57
Rot. Bonds5

About 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine

9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine (PubChem CID 144900497) has the molecular formula C18H18F2N5O4P and a molecular weight of 437.34 g/mol. Its IUPAC name is 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine
PubChem CID144900497
Molecular FormulaC18H18F2N5O4P
Molecular Weight437.34 g/mol
Exact Mass437.11
IUPAC Name9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1CCC(COP2OCc3ccccc3O2)(C(F)F)O1
InChIInChI=1S/C18H18F2N5O4P/c19-17(20)18(8-27-30-26-7-11-3-1-2-4-12(11)29-30)6-5-13(28-18)25-10-24-14-15(21)22-9-23-16(14)25/h1-4,9-10,13,17H,5-8H2,(H2,21,22,23)
InChIKeyLJLKMUVGVRCPEV-UHFFFAOYSA-N
XLogP3.57
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine
CID 144900469
(2R,5S,9S)-2-(6-aminopurin-9-yl)-1-oxaspiro[4.4]nonan-9-ol
CID 11737444
[(2R,5R)-5-(6-aminopurin-9-yl)-2-methoxyoxolan-2-yl]methanol
CID 67785258
[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methanol
CID 144900246
(2S)-2-amino-4-[[(5R)-5-(6-aminopurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]sulfanyl]butanoic acid
CID 163532900
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
N'-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 123204035
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
9-[(2R)-4-fluoro-5-methylideneoxolan-2-yl]purin-6-amine
CID 57048358
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methoxymethyl]oxolane-3,4-diol
CID 70459818
9-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-6-amine
CID 10042585
N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol
CID 145288437

Frequently Asked Questions

What is the IUPAC name of 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine?
The IUPAC name of 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine (CID 144900497) is 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine is Nc1ncnc2c1ncn2C1CCC(COP2OCc3ccccc3O2)(C(F)F)O1.
What is the InChIKey of 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine?
The InChIKey is LJLKMUVGVRCPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N5O4P/c19-17(20)18(8-27-30-26-7-11-3-1-2-4-12(11)29-30)6-5-13(28-18)25-10-24-14-15(21)22-9-23-16(14)25/h1-4,9-10,13,17H,5-8H2,(H2,21,22,23).
What are the key properties of 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine?
9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine has a molecular weight of 437.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 144900497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).