[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid

C26H30N5O5PS2 — CID 118482831

IUPAC[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OC(c1ccccc1)P(=O)(O)O[C@H]1CSSCC1OCc1ccccc1
InChIInChI=1S/C26H30N5O5PS2/c1-18(12-31-17-30-23-24(27)28-16-29-25(23)31)35-26(20-10-6-3-7-11-20)37(32,33)36-22-15-39-38-14-21(22)34-13-19-8-4-2-5-9-19/h2-11,16-18,21-22,26H,12-15H2,1H3,(H,32,33)(H2,27,28,29)/t18-,21?,22+,26?/m1/s1
InChIKeyHJVXMUSEXGEISX-MWQDMMJZSA-N
MW587.66 g/mol
LogP5.06
Rot. Bonds11

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid (PubChem CID 118482831) has the molecular formula C26H30N5O5PS2 and a molecular weight of 587.66 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid.

Molecular Properties

Compound Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid
PubChem CID118482831
Molecular FormulaC26H30N5O5PS2
Molecular Weight587.66 g/mol
Exact Mass587.14
IUPAC Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OC(c1ccccc1)P(=O)(O)O[C@H]1CSSCC1OCc1ccccc1
InChIInChI=1S/C26H30N5O5PS2/c1-18(12-31-17-30-23-24(27)28-16-29-25(23)31)35-26(20-10-6-3-7-11-20)37(32,33)36-22-15-39-38-14-21(22)34-13-19-8-4-2-5-9-19/h2-11,16-18,21-22,26H,12-15H2,1H3,(H,32,33)(H2,27,28,29)/t18-,21?,22+,26?/m1/s1
InChIKeyHJVXMUSEXGEISX-MWQDMMJZSA-N
XLogP5.06
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
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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Launch Full Analysis

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-[(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]oxymethylphosphonic acid;phenol
CID 137353721
[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
CID 163197516
benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134490297
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134409236
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
9-[(3R,4S)-4-phenylmethoxyoxolan-3-yl]purin-6-amine
CID 10638769
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid?
The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid (CID 118482831) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid.
What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid?
The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OC(c1ccccc1)P(=O)(O)O[C@H]1CSSCC1OCc1ccccc1.
What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid?
The InChIKey is HJVXMUSEXGEISX-MWQDMMJZSA-N. The full InChI is InChI=1S/C26H30N5O5PS2/c1-18(12-31-17-30-23-24(27)28-16-29-25(23)31)35-26(20-10-6-3-7-11-20)37(32,33)36-22-15-39-38-14-21(22)34-13-19-8-4-2-5-9-19/h2-11,16-18,21-22,26H,12-15H2,1H3,(H,32,33)(H2,27,28,29)/t18-,21?,22+,26?/m1/s1.
What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid?
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid has a molecular weight of 587.66 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenylmethyl]-[(4R,5R)-5-phenylmethoxydithian-4-yl]oxyphosphinic acid is sourced from PubChem (CID 118482831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).