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

C27H32N5O5PS2 — CID 118491199

IUPAC9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESCc1ccccc1OP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OC1CSSC[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H32N5O5PS2/c1-19-8-6-7-11-22(19)36-38(33,18-35-20(2)12-32-17-31-25-26(28)29-16-30-27(25)32)37-24-15-40-39-14-23(24)34-13-21-9-4-3-5-10-21/h3-11,16-17,20,23-24H,12-15,18H2,1-2H3,(H2,28,29,30)/t20-,23+,24?,38?/m1/s1
InChIKeyAJJOJDHTEXBCRF-TUNIFRJVSA-N
MW601.69 g/mol
LogP5.72
Rot. Bonds12

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

9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 118491199) has the molecular formula C27H32N5O5PS2 and a molecular weight of 601.69 g/mol. Its IUPAC name is 9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
PubChem CID118491199
Molecular FormulaC27H32N5O5PS2
Molecular Weight601.69 g/mol
Exact Mass601.16
IUPAC Name9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESCc1ccccc1OP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OC1CSSC[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H32N5O5PS2/c1-19-8-6-7-11-22(19)36-38(33,18-35-20(2)12-32-17-31-25-26(28)29-16-30-27(25)32)37-24-15-40-39-14-23(24)34-13-21-9-4-3-5-10-21/h3-11,16-17,20,23-24H,12-15,18H2,1-2H3,(H2,28,29,30)/t20-,23+,24?,38?/m1/s1
InChIKeyAJJOJDHTEXBCRF-TUNIFRJVSA-N
XLogP5.72
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 55.72
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-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

9-[(2R)-2-[[(2-methylphenoxy)-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 90213545
9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 90213484
9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 118491195
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid
CID 118482831
9-[2-[[[(4R)-dithian-4-yl]oxy-(2-methylphenoxy)phosphanyl]methoxy]propyl]purin-6-amine
CID 134173198
9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123959611
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
[2-[5-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(4-methylphenoxy)phosphoryl]oxydithian-3-yl]phenyl]methanol
CID 123810839
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134409236
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 158925371

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine (CID 118491199) is 9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine is Cc1ccccc1OP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OC1CSSC[C@@H]1OCc1ccccc1.
What is the InChIKey of 9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is AJJOJDHTEXBCRF-TUNIFRJVSA-N. The full InChI is InChI=1S/C27H32N5O5PS2/c1-19-8-6-7-11-22(19)36-38(33,18-35-20(2)12-32-17-31-25-26(28)29-16-30-27(25)32)37-24-15-40-39-14-23(24)34-13-21-9-4-3-5-10-21/h3-11,16-17,20,23-24H,12-15,18H2,1-2H3,(H2,28,29,30)/t20-,23+,24?,38?/m1/s1.
What are the key properties of 9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 601.69 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[(2-methylphenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 118491199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).