methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate

C18H21N5O4 — CID 23158758

IUPACmethyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cn2cnc3c(N)nc(OCCCO)nc32)c1
InChIInChI=1S/C18H21N5O4/c1-26-14(25)9-12-4-2-5-13(8-12)10-23-11-20-15-16(19)21-18(22-17(15)23)27-7-3-6-24/h2,4-5,8,11,24H,3,6-7,9-10H2,1H3,(H2,19,21,22)
InChIKeyBTLKEUXVBCLHFM-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.93
Rot. Bonds8

About methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate

methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate (PubChem CID 23158758) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
PubChem CID23158758
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namemethyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cn2cnc3c(N)nc(OCCCO)nc32)c1
InChIInChI=1S/C18H21N5O4/c1-26-14(25)9-12-4-2-5-13(8-12)10-23-11-20-15-16(19)21-18(22-17(15)23)27-7-3-6-24/h2,4-5,8,11,24H,3,6-7,9-10H2,1H3,(H2,19,21,22)
InChIKeyBTLKEUXVBCLHFM-UHFFFAOYSA-N
XLogP0.93
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate (CID 23158758) is methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate is COC(=O)Cc1cccc(Cn2cnc3c(N)nc(OCCCO)nc32)c1.
What is the InChIKey of methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate?
The InChIKey is BTLKEUXVBCLHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-26-14(25)9-12-4-2-5-13(8-12)10-23-11-20-15-16(19)21-18(22-17(15)23)27-7-3-6-24/h2,4-5,8,11,24H,3,6-7,9-10H2,1H3,(H2,19,21,22).
What are the key properties of methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate?
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate has a molecular weight of 371.40 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate is sourced from PubChem (CID 23158758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).