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

C26H30N5O5PS2 — CID 90213484

IUPAC9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1ccccc1)O[C@@H]1CSSC[C@H]1OCc1ccccc1
InChIInChI=1S/C26H30N5O5PS2/c1-19(12-31-17-30-24-25(27)28-16-29-26(24)31)34-18-37(32,35-21-10-6-3-7-11-21)36-23-15-39-38-14-22(23)33-13-20-8-4-2-5-9-20/h2-11,16-17,19,22-23H,12-15,18H2,1H3,(H2,27,28,29)/t19-,22-,23-,37?/m1/s1
InChIKeyRSTOETNKVVCQIQ-DKCTWQRJSA-N
MW587.66 g/mol
LogP5.41
Rot. Bonds12

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

9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 90213484) has the molecular formula C26H30N5O5PS2 and a molecular weight of 587.66 g/mol. Its IUPAC name is 9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
PubChem CID90213484
Molecular FormulaC26H30N5O5PS2
Molecular Weight587.66 g/mol
Exact Mass587.14
IUPAC Name9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1ccccc1)O[C@@H]1CSSC[C@H]1OCc1ccccc1
InChIInChI=1S/C26H30N5O5PS2/c1-19(12-31-17-30-24-25(27)28-16-29-26(24)31)34-18-37(32,35-21-10-6-3-7-11-21)36-23-15-39-38-14-22(23)33-13-20-8-4-2-5-9-20/h2-11,16-17,19,22-23H,12-15,18H2,1H3,(H2,27,28,29)/t19-,22-,23-,37?/m1/s1
InChIKeyRSTOETNKVVCQIQ-DKCTWQRJSA-N
XLogP5.41
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 55.41
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-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[(2R)-2-[[(3-chlorophenoxy)-[(5R)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 118491195
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
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid
CID 118482831
9-[2-[[(3-chlorophenoxy)-(dithian-4-yloxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123959611
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
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
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-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine (CID 90213484) is 9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1ccccc1)O[C@@H]1CSSC[C@H]1OCc1ccccc1.
What is the InChIKey of 9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is RSTOETNKVVCQIQ-DKCTWQRJSA-N. The full InChI is InChI=1S/C26H30N5O5PS2/c1-19(12-31-17-30-24-25(27)28-16-29-26(24)31)34-18-37(32,35-21-10-6-3-7-11-21)36-23-15-39-38-14-22(23)33-13-20-8-4-2-5-9-20/h2-11,16-17,19,22-23H,12-15,18H2,1H3,(H2,27,28,29)/t19-,22-,23-,37?/m1/s1.
What are the key properties of 9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 587.66 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 90213484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).