9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine

C26H29ClN5O5PS2 — CID 118491195

IUPAC9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1cccc(Cl)c1)OC1CSSC[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H29ClN5O5PS2/c1-18(11-32-16-31-24-25(28)29-15-30-26(24)32)35-17-38(33,36-21-9-5-8-20(27)10-21)37-23-14-40-39-13-22(23)34-12-19-6-3-2-4-7-19/h2-10,15-16,18,22-23H,11-14,17H2,1H3,(H2,28,29,30)/t18-,22+,23?,38?/m1/s1
InChIKeyDEMOXWFQXPEASQ-RHFLOMSISA-N
MW622.11 g/mol
LogP6.06
Rot. Bonds12

About 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 118491195) has the molecular formula C26H29ClN5O5PS2 and a molecular weight of 622.11 g/mol. Its IUPAC name is 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
PubChem CID118491195
Molecular FormulaC26H29ClN5O5PS2
Molecular Weight622.11 g/mol
Exact Mass621.10
IUPAC Name9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1cccc(Cl)c1)OC1CSSC[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H29ClN5O5PS2/c1-18(11-32-16-31-24-25(28)29-15-30-26(24)32)35-17-38(33,36-21-9-5-8-20(27)10-21)37-23-14-40-39-13-22(23)34-12-19-6-3-2-4-7-19/h2-10,15-16,18,22-23H,11-14,17H2,1H3,(H2,28,29,30)/t18-,22+,23?,38?/m1/s1
InChIKeyDEMOXWFQXPEASQ-RHFLOMSISA-N
XLogP6.06
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.11
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine with MolForge

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Related Compounds

9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 90213484
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-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123959611
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid
CID 118482831
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
[2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol
CID 123810839
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429202

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine (CID 118491195) is 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1cccc(Cl)c1)OC1CSSC[C@@H]1OCc1ccccc1.
What is the InChIKey of 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is DEMOXWFQXPEASQ-RHFLOMSISA-N. The full InChI is InChI=1S/C26H29ClN5O5PS2/c1-18(11-32-16-31-24-25(28)29-15-30-26(24)32)35-17-38(33,36-21-9-5-8-20(27)10-21)37-23-14-40-39-13-22(23)34-12-19-6-3-2-4-7-19/h2-10,15-16,18,22-23H,11-14,17H2,1H3,(H2,28,29,30)/t18-,22+,23?,38?/m1/s1.
What are the key properties of 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 622.11 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 118491195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).