acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate

C29H30N6O7 — CID 71770582

IUPACacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate
SMILESCC(=O)OCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C29H30N6O7/c1-19(36)40-18-41-25(37)16-34-17-31-26-27(34)32-29(33-28(26)42-24-13-11-23(12-14-24)35(38)39)30-15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-14,17,21H,2-6,15-16,18H2,1H3,(H,30,32,33)
InChIKeyASUZFMUPZQGDNX-UHFFFAOYSA-N
MW574.59 g/mol
LogP5.25
Rot. Bonds11

About acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate

acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate (PubChem CID 71770582) has the molecular formula C29H30N6O7 and a molecular weight of 574.59 g/mol. Its IUPAC name is acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate
PubChem CID71770582
Molecular FormulaC29H30N6O7
Molecular Weight574.59 g/mol
Exact Mass574.22
IUPAC Nameacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate
SMILESCC(=O)OCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C29H30N6O7/c1-19(36)40-18-41-25(37)16-34-17-31-26-27(34)32-29(33-28(26)42-24-13-11-23(12-14-24)35(38)39)30-15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-14,17,21H,2-6,15-16,18H2,1H3,(H,30,32,33)
InChIKeyASUZFMUPZQGDNX-UHFFFAOYSA-N
XLogP5.25
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
The IUPAC name of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate (CID 71770582) is acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate.
What is the SMILES notation for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
The canonical SMILES for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate is CC(=O)OCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
The InChIKey is ASUZFMUPZQGDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O7/c1-19(36)40-18-41-25(37)16-34-17-31-26-27(34)32-29(33-28(26)42-24-13-11-23(12-14-24)35(38)39)30-15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-14,17,21H,2-6,15-16,18H2,1H3,(H,30,32,33).
What are the key properties of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate has a molecular weight of 574.59 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate is sourced from PubChem (CID 71770582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).