9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine

C19H23ClN5O4PS2 — CID 123959611

IUPAC9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1cccc(Cl)c1)OC1CCSSC1
InChIInChI=1S/C19H23ClN5O4PS2/c1-13(8-25-11-24-17-18(21)22-10-23-19(17)25)27-12-30(26,29-16-5-6-31-32-9-16)28-15-4-2-3-14(20)7-15/h2-4,7,10-11,13,16H,5-6,8-9,12H2,1H3,(H2,21,22,23)
InChIKeyFGOSZVDRTKDKOD-UHFFFAOYSA-N
MW515.99 g/mol
LogP4.87
Rot. Bonds9

About 9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine

9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 123959611) has the molecular formula C19H23ClN5O4PS2 and a molecular weight of 515.99 g/mol. Its IUPAC name is 9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine
PubChem CID123959611
Molecular FormulaC19H23ClN5O4PS2
Molecular Weight515.99 g/mol
Exact Mass515.06
IUPAC Name9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1cccc(Cl)c1)OC1CCSSC1
InChIInChI=1S/C19H23ClN5O4PS2/c1-13(8-25-11-24-17-18(21)22-10-23-19(17)25)27-12-30(26,29-16-5-6-31-32-9-16)28-15-4-2-3-14(20)7-15/h2-4,7,10-11,13,16H,5-6,8-9,12H2,1H3,(H2,21,22,23)
InChIKeyFGOSZVDRTKDKOD-UHFFFAOYSA-N
XLogP4.87
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.99
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 118491195
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 90213545
9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 118491199
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine
CID 134173198
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429202
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine (CID 123959611) is 9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1cccc(Cl)c1)OC1CCSSC1.
What is the InChIKey of 9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is FGOSZVDRTKDKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN5O4PS2/c1-13(8-25-11-24-17-18(21)22-10-23-19(17)25)27-12-30(26,29-16-5-6-31-32-9-16)28-15-4-2-3-14(20)7-15/h2-4,7,10-11,13,16H,5-6,8-9,12H2,1H3,(H2,21,22,23).
What are the key properties of 9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine?
9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 515.99 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 123959611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).