9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine

C20H26N5O3PS2 — CID 134173198

IUPAC9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine
SMILESCc1ccccc1OP(COC(C)Cn1cnc2c(N)ncnc21)O[C@@H]1CCSSC1
InChIInChI=1S/C20H26N5O3PS2/c1-14-5-3-4-6-17(14)28-29(27-16-7-8-30-31-10-16)13-26-15(2)9-25-12-24-18-19(21)22-11-23-20(18)25/h3-6,11-12,15-16H,7-10,13H2,1-2H3,(H2,21,22,23)/t15?,16-,29?/m1/s1
InChIKeyJIVQPHGVXTUTFB-IDLZAGIOSA-N
MW479.57 g/mol
LogP4.64
Rot. Bonds9

About 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine

9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine (PubChem CID 134173198) has the molecular formula C20H26N5O3PS2 and a molecular weight of 479.57 g/mol. Its IUPAC name is 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine
PubChem CID134173198
Molecular FormulaC20H26N5O3PS2
Molecular Weight479.57 g/mol
Exact Mass479.12
IUPAC Name9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine
SMILESCc1ccccc1OP(COC(C)Cn1cnc2c(N)ncnc21)O[C@@H]1CCSSC1
InChIInChI=1S/C20H26N5O3PS2/c1-14-5-3-4-6-17(14)28-29(27-16-7-8-30-31-10-16)13-26-15(2)9-25-12-24-18-19(21)22-11-23-20(18)25/h3-6,11-12,15-16H,7-10,13H2,1-2H3,(H2,21,22,23)/t15?,16-,29?/m1/s1
InChIKeyJIVQPHGVXTUTFB-IDLZAGIOSA-N
XLogP4.64
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine with MolForge

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Related Compounds

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
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid
CID 144949236
9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123959611
9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 90213484
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
[[(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
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 118491195
[2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol
CID 123810839
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine (CID 134173198) is 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine is Cc1ccccc1OP(COC(C)Cn1cnc2c(N)ncnc21)O[C@@H]1CCSSC1.
What is the InChIKey of 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine?
The InChIKey is JIVQPHGVXTUTFB-IDLZAGIOSA-N. The full InChI is InChI=1S/C20H26N5O3PS2/c1-14-5-3-4-6-17(14)28-29(27-16-7-8-30-31-10-16)13-26-15(2)9-25-12-24-18-19(21)22-11-23-20(18)25/h3-6,11-12,15-16H,7-10,13H2,1-2H3,(H2,21,22,23)/t15?,16-,29?/m1/s1.
What are the key properties of 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine?
9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine has a molecular weight of 479.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 134173198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).