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

C17H18N5O4P — CID 144900469

IUPAC9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1CCC(COP2OCc3ccccc3O2)O1
InChIInChI=1S/C17H18N5O4P/c18-16-15-17(20-9-19-16)22(10-21-15)14-6-5-12(25-14)8-24-27-23-7-11-3-1-2-4-13(11)26-27/h1-4,9-10,12,14H,5-8H2,(H2,18,19,20)
InChIKeyBGZWXRXFQSDFOC-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.94
Rot. Bonds4

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

9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine (PubChem CID 144900469) has the molecular formula C17H18N5O4P and a molecular weight of 387.34 g/mol. Its IUPAC name is 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine
PubChem CID144900469
Molecular FormulaC17H18N5O4P
Molecular Weight387.34 g/mol
Exact Mass387.11
IUPAC Name9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1CCC(COP2OCc3ccccc3O2)O1
InChIInChI=1S/C17H18N5O4P/c18-16-15-17(20-9-19-16)22(10-21-15)14-6-5-12(25-14)8-24-27-23-7-11-3-1-2-4-13(11)26-27/h1-4,9-10,12,14H,5-8H2,(H2,18,19,20)
InChIKeyBGZWXRXFQSDFOC-UHFFFAOYSA-N
XLogP2.94
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.94
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)-5-(difluoromethyl)oxolan-2-yl]purin-6-amine
CID 144900497
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
N'-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 123204035
[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium
CID 158020400
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
CID 164881987
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227

Frequently Asked Questions

What is the IUPAC name of 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine?
The IUPAC name of 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine (CID 144900469) is 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine is Nc1ncnc2c1ncn2C1CCC(COP2OCc3ccccc3O2)O1.
What is the InChIKey of 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine?
The InChIKey is BGZWXRXFQSDFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N5O4P/c18-16-15-17(20-9-19-16)22(10-21-15)14-6-5-12(25-14)8-24-27-23-7-11-3-1-2-4-13(11)26-27/h1-4,9-10,12,14H,5-8H2,(H2,18,19,20).
What are the key properties of 9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine?
9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine has a molecular weight of 387.34 g/mol, XLogP of 2.94, 4 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)oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 144900469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).