methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate

C23H34ClN8O5PS — CID 143327511

IUPACmethyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NP(OCC(CC(C)n1cnc2c(NNSC)nc(N)nc21)OC)Oc1ccc(Cl)cc1
InChIInChI=1S/C23H34ClN8O5PS/c1-14(32-13-26-18-19(29-31-39-6)27-22(25)28-20(18)32)11-17(34-4)12-36-38(30-23(2,3)21(33)35-5)37-16-9-7-15(24)8-10-16/h7-10,13-14,17,30-31H,11-12H2,1-6H3,(H3,25,27,28,29)
InChIKeyXTBAEKNHHAMJBZ-UHFFFAOYSA-N
MW601.07 g/mol
LogP4.09
Rot. Bonds15

About methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate

methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate (PubChem CID 143327511) has the molecular formula C23H34ClN8O5PS and a molecular weight of 601.07 g/mol. Its IUPAC name is methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
PubChem CID143327511
Molecular FormulaC23H34ClN8O5PS
Molecular Weight601.07 g/mol
Exact Mass600.18
IUPAC Namemethyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NP(OCC(CC(C)n1cnc2c(NNSC)nc(N)nc21)OC)Oc1ccc(Cl)cc1
InChIInChI=1S/C23H34ClN8O5PS/c1-14(32-13-26-18-19(29-31-39-6)27-22(25)28-20(18)32)11-17(34-4)12-36-38(30-23(2,3)21(33)35-5)37-16-9-7-15(24)8-10-16/h7-10,13-14,17,30-31H,11-12H2,1-6H3,(H3,25,27,28,29)
InChIKeyXTBAEKNHHAMJBZ-UHFFFAOYSA-N
XLogP4.09
TPSA159.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.07
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate 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

cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate
CID 143327826
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate
CID 143173721
methyl 2-[[[(4S,5R)-5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
CID 143327919
2-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl 2-[[[4-[2-amino-4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methoxypentoxy]-(4-ethylphenoxy)phosphanyl]amino]-2-methylpropanoate
CID 143327889
methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 144985309
buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene
CID 143327874
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
4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol
CID 143411589
propan-2-yl 2-[[(4-chlorophenoxy)-(2-methoxypent-4-ynoxy)phosphanyl]amino]acetate
CID 134289881
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
methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate
CID 166913945
[4-(2-amino-6-chloropurin-9-yl)-2-methoxybutyl] 2-amino-3-methylbutanoate
CID 164881878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate (CID 143327511) is methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NP(OCC(CC(C)n1cnc2c(NNSC)nc(N)nc21)OC)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?
The InChIKey is XTBAEKNHHAMJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN8O5PS/c1-14(32-13-26-18-19(29-31-39-6)27-22(25)28-20(18)32)11-17(34-4)12-36-38(30-23(2,3)21(33)35-5)37-16-9-7-15(24)8-10-16/h7-10,13-14,17,30-31H,11-12H2,1-6H3,(H3,25,27,28,29).
What are the key properties of methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate?
methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate has a molecular weight of 601.07 g/mol, XLogP of 4.09, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).