methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate

C22H27ClN5O5PS — CID 143327342

IUPACmethyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
SMILESCOC(=O)C(C)NP(OCC1CC(C)C(n2cnc3c(SC)ncnc32)O1)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN5O5PS/c1-13-9-17(32-21(13)28-12-26-18-19(28)24-11-25-20(18)35-4)10-31-34(27-14(2)22(29)30-3)33-16-7-5-15(23)6-8-16/h5-8,11-14,17,21,27H,9-10H2,1-4H3
InChIKeyOYNIJWSXVILLOE-UHFFFAOYSA-N
MW539.98 g/mol
LogP4.60
Rot. Bonds10

About methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate

methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate (PubChem CID 143327342) has the molecular formula C22H27ClN5O5PS and a molecular weight of 539.98 g/mol. Its IUPAC name is methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
PubChem CID143327342
Molecular FormulaC22H27ClN5O5PS
Molecular Weight539.98 g/mol
Exact Mass539.12
IUPAC Namemethyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
SMILESCOC(=O)C(C)NP(OCC1CC(C)C(n2cnc3c(SC)ncnc32)O1)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN5O5PS/c1-13-9-17(32-21(13)28-12-26-18-19(28)24-11-25-20(18)35-4)10-31-34(27-14(2)22(29)30-3)33-16-7-5-15(23)6-8-16/h5-8,11-14,17,21,27H,9-10H2,1-4H3
InChIKeyOYNIJWSXVILLOE-UHFFFAOYSA-N
XLogP4.60
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
CID 143327919
propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 143327464
methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate
CID 143327157
propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 130461997
1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde
CID 143327331
ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate
CID 143327275
propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 144695181
ethane;methyl 2-[[[(5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate;(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-triene
CID 143326939
1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde
CID 143327625
propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate
CID 143327336
cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate
CID 143327647
cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
CID 143327136

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate?
The IUPAC name of methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate (CID 143327342) is methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate?
The canonical SMILES for methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate is COC(=O)C(C)NP(OCC1CC(C)C(n2cnc3c(SC)ncnc32)O1)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate?
The InChIKey is OYNIJWSXVILLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN5O5PS/c1-13-9-17(32-21(13)28-12-26-18-19(28)24-11-25-20(18)35-4)10-31-34(27-14(2)22(29)30-3)33-16-7-5-15(23)6-8-16/h5-8,11-14,17,21,27H,9-10H2,1-4H3.
What are the key properties of methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate?
methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate has a molecular weight of 539.98 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 143327342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).