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'}

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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).